{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T23:10:31Z","timestamp":1787008231223,"version":"build-2736575974"},"reference-count":54,"publisher":"IOP Publishing","issue":"2","license":[{"start":{"date-parts":[[2021,4,14]],"date-time":"2021-04-14T00:00:00Z","timestamp":1618358400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2021,4,14]],"date-time":"2021-04-14T00:00:00Z","timestamp":1618358400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/100008982","name":"Qatar National Research Fund","doi-asserted-by":"crossref","award":["NPRP8-090-2-047"],"award-info":[{"award-number":["NPRP8-090-2-047"]}],"id":[{"id":"10.13039\/100008982","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["Mach. Learn.: Sci. Technol."],"published-print":{"date-parts":[[2021,6,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Mixing cations has been a successful strategy in perovskite synthesis by solution-processing, delivering improvements in the thermodynamic stability as well as in the lattice parameter control. Unfortunately, the relation between a given cation mixture and the associated structural deformation is not well-established, a fact that hinders an adequate identification of the optimum chemical compositions. Such difficulty arises since local distortion and microscopic disorder influence structural stability and also determine phase segregation. Hence, the search for an optimum composition is currently based on experimental trial and error, a tedious and high-cost process. Here, we report on a machine-learning-reinforced cubic-phase-perovskite stability predictor that has been constructed over an extensive dataset of first-principles calculations. Such a predictor allows us to determine the cubic phase stability at a given cation mixture regardless of the various cations\u2019 pair and concentration, even assessing very dilute concentrations, a notoriously challenging task for first-principles calculations. In particular, we construct machine learning models, predicting multiple target quantities such as the enthalpy of mixing and various octahedral distortions. It is then the combination of these targets that guide the laboratory synthesis. Our theoretical analysis is also validated by the experimental synthesis and characterization of methylammonium\u2013dimethylammonium-mixed perovskite thin films, demonstrating the ability of the stability predictor to drive the chemical design of this class of materials.<\/jats:p>","DOI":"10.1088\/2632-2153\/abdaf9","type":"journal-article","created":{"date-parts":[[2021,1,14]],"date-time":"2021-01-14T02:52:00Z","timestamp":1610592720000},"page":"025030","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":21,"title":["Data-driven enhancement of cubic phase stability in mixed-cation perovskites"],"prefix":"10.1088","volume":"2","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4276-6843","authenticated-orcid":false,"given":"Heesoo","family":"Park","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3976-326X","authenticated-orcid":false,"given":"Adnan","family":"Ali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1779-3150","authenticated-orcid":false,"given":"Raghvendra","family":"Mall","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Halima","family":"Bensmail","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0291-715X","authenticated-orcid":false,"given":"Stefano","family":"Sanvito","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4338-9290","authenticated-orcid":false,"given":"Fedwa","family":"El-Mellouhi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2021,4,14]]},"reference":[{"key":"mlstabdaf9bib1","doi-asserted-by":"publisher","first-page":"3728","DOI":"10.1021\/cm010105g","article-title":"Structurally tailored organic\u2013inorganic perovskites: optical properties and solution-processed channel materials for thin-film transistors","volume":"13","author":"Mitzi","year":"2001","journal-title":"Chem. Mater."},{"key":"mlstabdaf9bib2","doi-asserted-by":"publisher","first-page":"6050","DOI":"10.1021\/ja809598r","article-title":"Organometal halide perovskites as visible-light sensitizers for photovoltaic cells","volume":"131","author":"Kojima","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"mlstabdaf9bib3","doi-asserted-by":"publisher","first-page":"591","DOI":"10.1038\/srep00591","article-title":"Lead iodide perovskite sensitized all-solid-state submicron thin film mesoscopic solar cell with efficiency exceeding 9%","volume":"2","author":"Kim","year":"2012","journal-title":"Sci. Rep."},{"key":"mlstabdaf9bib4","doi-asserted-by":"publisher","first-page":"30197","DOI":"10.1021\/acsami.7b06001","article-title":"Progress on perovskite materials and solar cells with mixed cations and halide anions","volume":"9","author":"Ono","year":"2017","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"mlstabdaf9bib5","doi-asserted-by":"publisher","first-page":"656","DOI":"10.1039\/C5EE03255E","article-title":"Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells","volume":"9","author":"Yi","year":"2016","journal-title":"Energy Environ. Sci."},{"key":"mlstabdaf9bib6","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1126\/science.aad5845","article-title":"A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells","volume":"351","author":"McMeekin","year":"2016","journal-title":"Science"},{"key":"mlstabdaf9bib7","doi-asserted-by":"publisher","first-page":"972","DOI":"10.1038\/s41560-017-0054-3","article-title":"Large guanidinium cation mixed with methylammonium in lead iodide perovskites for 19% efficient solar cells","volume":"2","author":"Jodlowski","year":"2017","journal-title":"Nat. Energy"},{"key":"mlstabdaf9bib8","doi-asserted-by":"publisher","first-page":"627","DOI":"10.1126\/science.aah5065","article-title":"Homogenized halides and alkali cation segregation in alloyed organic\u2013inorganic perovskites","volume":"363","author":"Correa-Baena","year":"2019","journal-title":"Science"},{"key":"mlstabdaf9bib9","doi-asserted-by":"publisher","first-page":"2193","DOI":"10.1016\/j.joule.2019.05.009","article-title":"Enabling flexible all-perovskite tandem solar cells","volume":"3","author":"Palmstrom","year":"2019","journal-title":"Joule"},{"key":"mlstabdaf9bib10","doi-asserted-by":"publisher","first-page":"6123","DOI":"10.1039\/C7TC01300K","article-title":"Bright and efficient light-emitting diodes based on MA\/Cs double cation perovskite nanocrystals","volume":"5","author":"Xu","year":"2017","journal-title":"J. Mater. Chem. C"},{"key":"mlstabdaf9bib11","doi-asserted-by":"publisher","first-page":"413","DOI":"10.1016\/j.mattod.2017.03.021","article-title":"Broadly tunable metal halide perovskites for solid-state light-emission applications","volume":"20","author":"Adjokatse","year":"2017","journal-title":"Mater. Today"},{"key":"mlstabdaf9bib12","doi-asserted-by":"publisher","first-page":"3987","DOI":"10.1021\/acs.jpclett.8b01417","article-title":"The role of metal halide perovskites in next-generation lighting devices","volume":"9","author":"Lozano","year":"2018","journal-title":"J. Phys. Chem. Lett."},{"key":"mlstabdaf9bib13","doi-asserted-by":"publisher","first-page":"567","DOI":"10.1126\/science.172.3983.567","article-title":"Quadratic elongation: a quantitative measure of distortion in coordination polyhedra","volume":"172","author":"Robinson","year":"1971","journal-title":"Science"},{"key":"mlstabdaf9bib14","doi-asserted-by":"publisher","first-page":"851","DOI":"10.1038\/s41560-020-00687-4","article-title":"Interplay between temperature and bandgap energies on the outdoor performance of perovskite\/silicon tandem solar cells","volume":"5","author":"Aydin","year":"2020","journal-title":"Nat. Energy"},{"key":"mlstabdaf9bib15","doi-asserted-by":"publisher","DOI":"10.1038\/srep12746","article-title":"Charge carrier mobility in hybrid halide perovskites","volume":"5","author":"Motta","year":"2015","journal-title":"Sci. Rep."},{"key":"mlstabdaf9bib16","doi-asserted-by":"publisher","first-page":"14173","DOI":"10.1021\/jacs.7b07223","article-title":"Phase segregation in Cs-, Rb- and K-doped mixed-cation (MA) x (FA)1\u2013x PbI3 hybrid perovskites from solid-state NMR","volume":"139","author":"Kubicki","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"mlstabdaf9bib17","doi-asserted-by":"publisher","first-page":"3285","DOI":"10.3389\/fmats.2016.00019","article-title":"Finding new perovskite halides via machine learning","volume":"3","author":"Pilania","year":"2016","journal-title":"Front. Mater."},{"key":"mlstabdaf9bib18","doi-asserted-by":"publisher","first-page":"3405","DOI":"10.1038\/s41467-018-05761-w","article-title":"Accelerated discovery of stable lead-free hybrid organic\u2013inorganic perovskites via machine learning","volume":"9","author":"Lu","year":"2018","journal-title":"Nat. Commun."},{"key":"mlstabdaf9bib19","doi-asserted-by":"publisher","first-page":"3601","DOI":"10.1021\/acs.chemmater.7b05304","article-title":"Machine learning and energy minimization approaches for crystal structure predictions: a review and new horizons","volume":"30","author":"Graser","year":"2018","journal-title":"Chem. Mater."},{"key":"mlstabdaf9bib20","doi-asserted-by":"publisher","first-page":"771","DOI":"10.1021\/acsphotonics.7b01479","article-title":"Searching for hidden perovskite materials for photovoltaic systems by combining data science and first principle calculations","volume":"5","author":"Takahashi","year":"2018","journal-title":"ACS Photonics"},{"key":"mlstabdaf9bib21","doi-asserted-by":"publisher","first-page":"1078","DOI":"10.1039\/C8CP06528D","article-title":"Exploring new approaches towards the formability of mixed-ion perovskite by DFT and machine learning","volume":"21","author":"Park","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"mlstabdaf9bib22","doi-asserted-by":"publisher","first-page":"7323","DOI":"10.1021\/acs.jpca.9b06208","article-title":"Learn-and-match molecular cations for perovskites","volume":"123","author":"Park","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"mlstabdaf9bib23","doi-asserted-by":"publisher","first-page":"eaav0693","DOI":"10.1126\/sciadv.aav0693","article-title":"New tolerance factor to predict the stability of perovskite oxides and halides","volume":"5","author":"Bartel","year":"2019","journal-title":"Sci. Adv."},{"key":"mlstabdaf9bib24","doi-asserted-by":"publisher","first-page":"2998","DOI":"10.1021\/acs.chemmater.9b05342","article-title":"Machine learning accelerated recovery of the cubic structure in mixed-cation perovskite thin films","volume":"32","author":"Ali","year":"2020","journal-title":"Chem. Mater."},{"key":"mlstabdaf9bib25","doi-asserted-by":"publisher","first-page":"27797","DOI":"10.1021\/acs.jpcc.7b07910","article-title":"Structural stability of iodide perovskite: a combined cluster expansion method and first-principles study","volume":"121","author":"Yamamoto","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"mlstabdaf9bib26","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-47192-7","article-title":"Thermodynamic stability and structural insights for CH3NH3Pb1\u2009\u2212\u2009x Si x I3, CH3NH3Pb1\u2009\u2212\u2009x Ge x I3 and CH3NH3Pb1\u2009\u2212\u2009x Sn x I3 hybrid perovskite alloys: a statistical approach from first principles calculations","volume":"9","author":"Guedes-Sobrinho","year":"2019","journal-title":"Sci. Rep."},{"key":"mlstabdaf9bib27","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201903242","article-title":"A critical review of machine learning of energy materials","volume":"10","author":"Chen","year":"2020","journal-title":"Adv. Energy Mater."},{"key":"mlstabdaf9bib28","doi-asserted-by":"publisher","first-page":"16533","DOI":"10.1103\/PhysRevB.54.16533","article-title":"Generalized gradient approximation for the exchange-correlation hole of a many-electron system","volume":"54","author":"Perdew","year":"1996","journal-title":"Phys. Rev. B"},{"key":"mlstabdaf9bib29","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"mlstabdaf9bib30","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.102.073005","article-title":"Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data","volume":"102","author":"Tkatchenko","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"mlstabdaf9bib31","doi-asserted-by":"publisher","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B"},{"key":"mlstabdaf9bib32","doi-asserted-by":"publisher","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","article-title":"From ultrasoft pseudopotentials to the projector augmented-wave method","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B"},{"key":"mlstabdaf9bib33","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"mlstabdaf9bib34","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"mlstabdaf9bib35","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","article-title":"Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"mlstabdaf9bib36","doi-asserted-by":"publisher","first-page":"1341","DOI":"10.1039\/C8EE03051K","article-title":"Insights into operational stability and processing of halide perovskite active layers","volume":"12","author":"Schelhas","year":"2019","journal-title":"Energy Environ. Sci."},{"key":"mlstabdaf9bib37","doi-asserted-by":"publisher","first-page":"191","DOI":"10.1038\/nmat3568","article-title":"The high-throughput highway to computational materials design","volume":"12","author":"Curtarolo","year":"2013","journal-title":"Nat. Mater."},{"key":"mlstabdaf9bib38","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1038\/s41524-019-0221-0","article-title":"Recent advances and applications of machine learning in solid-state materials science","volume":"5","author":"Schmidt","year":"2019","journal-title":"npj Comput. Mater."},{"key":"mlstabdaf9bib39","first-page":"pp 785","article-title":"XGBoost: a scalable tree boosting system","author":"Chen","year":"2016"},{"key":"mlstabdaf9bib40","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201903242","article-title":"A critical review of machine learning of energy materials","volume":"10","author":"Chen","year":"2020","journal-title":"Adv. Energy Mater."},{"key":"mlstabdaf9bib41","author":""},{"key":"mlstabdaf9bib42","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201805337","article-title":"Intrinsic instability of inorganic\u2013organic hybrid halide perovskite materials","volume":"31","author":"Park","year":"2018","journal-title":"Adv. Mater."},{"key":"mlstabdaf9bib43","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.2.025401","article-title":"Octahedral tilting instabilities in inorganic halide perovskites","volume":"2","author":"Bechtel","year":"2018","journal-title":"Phys. Rev. Mater."},{"key":"mlstabdaf9bib44","doi-asserted-by":"publisher","first-page":"284","DOI":"10.1021\/acs.chemmater.5b04107","article-title":"Stabilizing perovskite structures by tuning tolerance factor: formation of formamidinium and cesium lead iodide solid-state alloys","volume":"28","author":"Li","year":"2016","journal-title":"Chem. Mater."},{"key":"mlstabdaf9bib45","doi-asserted-by":"publisher","first-page":"6434","DOI":"10.1039\/C5CC00979K","article-title":"Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3","volume":"51","author":"Lee","year":"2015","journal-title":"Chem. Commun."},{"key":"mlstabdaf9bib46","doi-asserted-by":"publisher","DOI":"10.1063\/1.4890246","article-title":"Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells","volume":"2","author":"Frost","year":"2014","journal-title":"APL Mater."},{"key":"mlstabdaf9bib47","doi-asserted-by":"publisher","first-page":"2497","DOI":"10.1021\/acs.chemmater.8b05329","article-title":"Formation and composition-dependent properties of alloys of cubic halide perovskites","volume":"31","author":"Dalpian","year":"2019","journal-title":"Chem. Mater."},{"key":"mlstabdaf9bib48","doi-asserted-by":"publisher","first-page":"10389","DOI":"10.1039\/c7ra13582c","article-title":"Highly (100)-oriented CH3NH3PbI3(Cl) perovskite solar cells prepared with NH4Cl using an air blow method","volume":"8","author":"Oku","year":"2018","journal-title":"RSC Adv."},{"key":"mlstabdaf9bib49","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201904702","article-title":"A-Site management for highly crystalline perovskites","volume":"32","author":"Si","year":"2019","journal-title":"Adv. Mater."},{"key":"mlstabdaf9bib50","doi-asserted-by":"publisher","first-page":"3107","DOI":"10.1002\/cphc.201800732","article-title":"Dimethylammonium incorporation in lead acetate based MAPbIi3 perovskite solar cells","volume":"19","author":"Franssen","year":"2018","journal-title":"ChemPhysChem"},{"key":"mlstabdaf9bib51","doi-asserted-by":"publisher","first-page":"4785","DOI":"10.1038\/s41467-018-07204-y","article-title":"Myths and reality of HPbI3 in halide perovskite solar cells","volume":"9","author":"Ke","year":"2018","journal-title":"Nat. Commun."},{"key":"mlstabdaf9bib52","doi-asserted-by":"publisher","first-page":"5628","DOI":"10.1039\/c3ta10518k","article-title":"Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3PbI3 for solid-state sensitised solar cell applications","volume":"1","author":"Baikie","year":"2013","journal-title":"J. Mater. Chem. A"},{"key":"mlstabdaf9bib53","doi-asserted-by":"publisher","first-page":"4612","DOI":"10.1021\/acs.chemmater.5b01017","article-title":"Impact of processing temperature and composition on the formation of methylammonium lead iodide perovskites","volume":"27","author":"Song","year":"2015","journal-title":"Chem. Mater."},{"key":"mlstabdaf9bib54","doi-asserted-by":"publisher","first-page":"14652","DOI":"10.1021\/acs.jpcc.9b02736","article-title":"The relation between rotational dynamics of the organic cation and phase transitions in hybrid halide perovskites","volume":"123","author":"Maheshwari","year":"2019","journal-title":"J. Phys. Chem. C"}],"container-title":["Machine Learning: Science and Technology"],"original-title":[],"link":[{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9","content-type":"text\/html","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,1,15]],"date-time":"2022-01-15T20:35:21Z","timestamp":1642278921000},"score":1,"resource":{"primary":{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2632-2153\/abdaf9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,4,14]]},"references-count":54,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2021,4,14]]},"published-print":{"date-parts":[[2021,6,1]]}},"URL":"https:\/\/doi.org\/10.1088\/2632-2153\/abdaf9","relation":{},"ISSN":["2632-2153"],"issn-type":[{"value":"2632-2153","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,4,14]]},"assertion":[{"value":"Data-driven enhancement of cubic phase stability in mixed-cation perovskites","name":"article_title","label":"Article Title"},{"value":"Machine Learning: Science and Technology","name":"journal_title","label":"Journal Title"},{"value":"paper","name":"article_type","label":"Article Type"},{"value":"\u00a9 2021 The Author(s). Published by IOP Publishing Ltd","name":"copyright_information","label":"Copyright Information"},{"value":"2020-06-25","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2021-01-12","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2021-04-14","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}