{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T12:48:04Z","timestamp":1792068484783,"version":"4.4.0"},"reference-count":119,"publisher":"American Association for the Advancement of Science (AAAS)","issue":"26","content-domain":{"domain":["www.science.org"],"crossmark-restriction":true},"short-container-title":["Sci. Adv."],"published-print":{"date-parts":[[2025,6,27]]},"abstract":"<jats:p>\n                    Chemical bonding influences various physical properties and holds promise for guiding the discovery of high-performance materials. In\n                    <jats:italic>XYZ<\/jats:italic>\n                    half-Heusler (HH) compounds, complex interactions between constituent atoms, featuring both covalent and ionic characters, are supposed to affect mechanical and thermoelectric behavior. We use a data-driven approach based on first-principles calculations to identify promising HH compounds and explore the correlations between bonding-related features and functional properties. Our analysis suggests that enhanced\n                    <jats:italic>Y<\/jats:italic>\n                    \u2500\n                    <jats:italic>Z<\/jats:italic>\n                    bonding correlates with greater bulk modulus (\n                    <jats:italic>B<\/jats:italic>\n                    ), larger Gr\u00fcneisen parameter, and enhanced power factor. Tungsten-iron-lead stands out with excellent\n                    <jats:italic>B<\/jats:italic>\n                    \u00a0=\u00a0162.4 gigapascals and a low lattice thermal conductivity of ~7.7 watts per meter per kelvin, leading to a figure of merit of ~0.52 (at 526 kelvin) without any nanostructuring, surpassing that of vanadium-iron-antimony by ~80.8%. These findings highlight how chemical bonding characteristics, interpreted from electronic structure and orbital-resolved bonding analysis, provide in-depth insights into the structure-to-property correlation to accelerate the screening out of potential thermoelectrics.\n                  <\/jats:p>","DOI":"10.1126\/sciadv.adw4514","type":"journal-article","created":{"date-parts":[[2025,7,25]],"date-time":"2025-07-25T21:26:20Z","timestamp":1753478780000},"update-policy":"https:\/\/doi.org\/10.34133\/aaas_crossmark","source":"Crossref","is-referenced-by-count":12,"title":["Data-driven approach for potential iron-based half-Heusler thermoelectrics with chemical bonding characteristics"],"prefix":"10.1126","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-3861-7579","authenticated-orcid":true,"given":"Xue","family":"Nan","sequence":"first","affiliation":[{"name":"Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7948-6781","authenticated-orcid":true,"given":"Kei","family":"Hayashi","sequence":"additional","affiliation":[{"name":"Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8217-3930","authenticated-orcid":true,"given":"Zhicheng","family":"Huang","sequence":"additional","affiliation":[{"name":"Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3178-5838","authenticated-orcid":true,"given":"Yuzuru","family":"Miyazaki","sequence":"additional","affiliation":[{"name":"Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan."}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"221","reference":[{"key":"e_1_3_2_2_2","doi-asserted-by":"publisher","DOI":"10.1039\/C9TA12954E"},{"key":"e_1_3_2_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/npjcompumats.2015.15"},{"key":"e_1_3_2_4_2","doi-asserted-by":"publisher","DOI":"10.1557\/mrs2006.49"},{"key":"e_1_3_2_5_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2019.07.147"},{"key":"e_1_3_2_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.mattod.2013.09.015"},{"key":"e_1_3_2_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202102575"},{"key":"e_1_3_2_8_2","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adh0713"},{"key":"e_1_3_2_9_2","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adg7919"},{"key":"e_1_3_2_10_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature09996"},{"key":"e_1_3_2_11_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-27916-y"},{"key":"e_1_3_2_12_2","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201200417"},{"key":"e_1_3_2_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.201402663"},{"key":"e_1_3_2_14_2","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abg1449"},{"key":"e_1_3_2_15_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.aax7792"},{"key":"e_1_3_2_16_2","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202301667"},{"key":"e_1_3_2_17_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-51120-3"},{"key":"e_1_3_2_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.201503022"},{"key":"e_1_3_2_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.intermet.2019.04.011"},{"key":"e_1_3_2_20_2","doi-asserted-by":"publisher","DOI":"10.1039\/D3RA00942D"},{"key":"e_1_3_2_21_2","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.200701369"},{"key":"e_1_3_2_22_2","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201500588"},{"key":"e_1_3_2_23_2","doi-asserted-by":"publisher","DOI":"10.1039\/C4EE03042G"},{"key":"e_1_3_2_24_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmat.2023.05.009"},{"key":"e_1_3_2_25_2","doi-asserted-by":"publisher","DOI":"10.1002\/advs.201600035"},{"key":"e_1_3_2_26_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2016.04.039"},{"key":"e_1_3_2_27_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-04958-3"},{"key":"e_1_3_2_28_2","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms9144"},{"key":"e_1_3_2_29_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-08223-5"},{"key":"e_1_3_2_30_2","doi-asserted-by":"publisher","DOI":"10.1088\/2515-7655\/abf41a"},{"key":"e_1_3_2_31_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2017.06.011"},{"key":"e_1_3_2_32_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.0c01189"},{"key":"e_1_3_2_33_2","doi-asserted-by":"publisher","DOI":"10.1088\/0022-3727\/39\/5\/S01"},{"key":"e_1_3_2_34_2","doi-asserted-by":"publisher","DOI":"10.1002\/advs.202302086"},{"key":"e_1_3_2_35_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201400299"},{"key":"e_1_3_2_36_2","doi-asserted-by":"crossref","unstructured":"D. Bende Y. Grin F. R. Wagner \u201cChemical bonding in MgAgAs-type compounds \u201d in Heusler Alloys: Properties Growth Applications C. Felser A. Hirohata Eds. (Springer 2016) pp. 133\u2013156.","DOI":"10.1007\/978-3-319-21449-8_6"},{"key":"e_1_3_2_37_2","doi-asserted-by":"publisher","DOI":"10.1039\/D3DT00621B"},{"key":"e_1_3_2_38_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.5b00135"},{"key":"e_1_3_2_39_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.1c01409"},{"key":"e_1_3_2_40_2","doi-asserted-by":"publisher","DOI":"10.1088\/0022-3727\/39\/5\/S02"},{"key":"e_1_3_2_41_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtphys.2023.101028"},{"key":"e_1_3_2_42_2","doi-asserted-by":"publisher","DOI":"10.1038\/s43246-023-00390-3"},{"key":"e_1_3_2_43_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202115778"},{"key":"e_1_3_2_44_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-023-02477-5"},{"key":"e_1_3_2_45_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-03866-w"},{"key":"e_1_3_2_46_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.1c00718"},{"key":"e_1_3_2_47_2","doi-asserted-by":"publisher","DOI":"10.1038\/natrevmats.2016.32"},{"key":"e_1_3_2_48_2","doi-asserted-by":"publisher","DOI":"10.3389\/fmats.2021.745698"},{"key":"e_1_3_2_49_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.aak9997"},{"key":"e_1_3_2_50_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201202919"},{"key":"e_1_3_2_51_2","doi-asserted-by":"publisher","DOI":"10.1039\/D3RA08317A"},{"key":"e_1_3_2_52_2","doi-asserted-by":"crossref","unstructured":"M. Born K. Huang Dynamical Theory of Crystal Lattices (Oxford Univ. Press 1996).","DOI":"10.1093\/oso\/9780192670083.001.0001"},{"key":"e_1_3_2_53_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.94.125203"},{"key":"e_1_3_2_54_2","unstructured":"J. F. Nye Physical Properties of Crystals: Their Representation By Tensors and Matrices (Oxford Univ. Press 1985)."},{"key":"e_1_3_2_55_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.128.2614"},{"key":"e_1_3_2_56_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cossms.2018.04.001"},{"key":"e_1_3_2_57_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2019.e01578"},{"key":"e_1_3_2_58_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2007.07.010"},{"key":"e_1_3_2_59_2","doi-asserted-by":"publisher","DOI":"10.1179\/mst.1992.8.4.345"},{"key":"e_1_3_2_60_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.matdes.2020.109174"},{"key":"e_1_3_2_61_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2023.107505"},{"key":"e_1_3_2_62_2","doi-asserted-by":"publisher","DOI":"10.1115\/1.3423687"},{"key":"e_1_3_2_63_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2020.154509"},{"key":"e_1_3_2_64_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtphys.2018.10.001"},{"key":"e_1_3_2_65_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2007.01.015"},{"key":"e_1_3_2_66_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.solidstatesciences.2022.106884"},{"key":"e_1_3_2_67_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-3697(63)90067-2"},{"key":"e_1_3_2_68_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1151-2916.1966.tb13272.x"},{"key":"e_1_3_2_69_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.92.045206"},{"key":"e_1_3_2_70_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201705617"},{"key":"e_1_3_2_71_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199718081"},{"key":"e_1_3_2_72_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.458517"},{"key":"e_1_3_2_73_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtphys.2020.100308"},{"key":"e_1_3_2_74_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpcs.2022.110704"},{"key":"e_1_3_2_75_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja062526a"},{"key":"e_1_3_2_76_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.4905922"},{"key":"e_1_3_2_77_2","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/abbb40"},{"key":"e_1_3_2_78_2","doi-asserted-by":"publisher","DOI":"10.1063\/5.0203098"},{"key":"e_1_3_2_79_2","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/21\/39\/395502"},{"key":"e_1_3_2_80_2","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/aa8f79"},{"key":"e_1_3_2_81_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2014.07.043"},{"key":"e_1_3_2_82_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.13.5188"},{"key":"e_1_3_2_83_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.40.3616"},{"key":"e_1_3_2_84_2","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.73.515"},{"key":"e_1_3_2_85_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26353"},{"key":"e_1_3_2_86_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24300"},{"key":"e_1_3_2_87_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100135a014"},{"key":"e_1_3_2_88_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.03.010"},{"key":"e_1_3_2_89_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889811038970"},{"key":"e_1_3_2_90_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2018.05.010"},{"key":"e_1_3_2_91_2","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1939.0006"},{"key":"e_1_3_2_92_2","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4020(68)88057-3"},{"key":"e_1_3_2_93_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(83)80005-0"},{"key":"e_1_3_2_94_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00349a027"},{"key":"e_1_3_2_95_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp202489s"},{"key":"e_1_3_2_96_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.90.224104"},{"key":"e_1_3_2_97_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.intermet.2011.03.026"},{"key":"e_1_3_2_98_2","doi-asserted-by":"publisher","DOI":"10.1088\/0370-1298\/65\/5\/307"},{"key":"e_1_3_2_99_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2020.101410"},{"key":"e_1_3_2_100_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-48316-w"},{"key":"e_1_3_2_101_2","doi-asserted-by":"publisher","DOI":"10.1016\/0036-9748(84)90267-9"},{"key":"e_1_3_2_102_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.124.215501"},{"key":"e_1_3_2_103_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-3697(73)90092-9"},{"key":"e_1_3_2_104_2","doi-asserted-by":"publisher","DOI":"10.1039\/D2MA00694D"},{"key":"e_1_3_2_105_2","doi-asserted-by":"publisher","DOI":"10.1038\/sdata.2017.153"},{"key":"e_1_3_2_106_2","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP07897D"},{"key":"e_1_3_2_107_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0925-8388(01)01618-8"},{"key":"e_1_3_2_108_2","doi-asserted-by":"publisher","DOI":"10.2320\/matertrans.46.1481"},{"key":"e_1_3_2_109_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0925-8388(99)00537-X"},{"key":"e_1_3_2_110_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.4862955"},{"key":"e_1_3_2_111_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2016.01.031"},{"key":"e_1_3_2_112_2","doi-asserted-by":"publisher","DOI":"10.1021\/acsaem.9b01740"},{"key":"e_1_3_2_113_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.4804939"},{"key":"e_1_3_2_114_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.51.10443"},{"key":"e_1_3_2_115_2","first-page":"154","article-title":"Ab-initio first principles calculations on Half-Heusler NiYSn (Y= Zr, Hf) compounds. Structural, lattice dynamical and thermodynamical properties","volume":"16","author":"Haci O.","year":"2010","unstructured":"O. Haci, O. Hayva, C. Kemal, Ab-initio first principles calculations on Half-Heusler NiYSn (Y= Zr, Hf) compounds. Structural, lattice dynamical and thermodynamical properties. Azerb. J. Phys. 16, 154 (2010).","journal-title":"Azerb. J. Phys."},{"key":"e_1_3_2_116_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.physb.2011.04.067"},{"key":"e_1_3_2_117_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2019.e01155"},{"key":"e_1_3_2_118_2","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.9b13603"},{"key":"e_1_3_2_119_2","doi-asserted-by":"publisher","DOI":"10.2320\/matertrans.47.1445"},{"key":"e_1_3_2_120_2","unstructured":"T. Y. H. Muta K. Kurosaki S. Yamanaka in International Conference on Thermoelectrics ICT Proceedings (2005) pp. 339\u2013342."}],"container-title":["Science Advances"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.science.org\/doi\/pdf\/10.1126\/sciadv.adw4514","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,7,25]],"date-time":"2025-07-25T21:28:03Z","timestamp":1753478883000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.science.org\/doi\/10.1126\/sciadv.adw4514"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6,27]]},"references-count":119,"journal-issue":{"issue":"26","published-print":{"date-parts":[[2025,6,27]]}},"alternative-id":["10.1126\/sciadv.adw4514"],"URL":"https:\/\/doi.org\/10.1126\/sciadv.adw4514","relation":{},"ISSN":["2375-2548"],"issn-type":[{"value":"2375-2548","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,6,27]]},"assertion":[{"value":"2025-02-04","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-05-22","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-06-27","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"eadw4514"}}