{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T04:56:19Z","timestamp":1790744179195,"version":"4.1.0"},"reference-count":65,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T00:00:00Z","timestamp":1790380800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62501541"],"award-info":[{"award-number":["62501541"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"award":["62501541"],"award-info":[{"award-number":["62501541"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Shanxi Province Basic Research Program","award":["202403021212341"],"award-info":[{"award-number":["202403021212341"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>A2BB\u2032X6 double perovskites offer broad compositional flexibility, requiring screening strategies that jointly consider electronic properties and thermodynamic stability. We developed a leakage-controlled machine learning workflow integrating canonical-formula grouping, robustness tests, descriptor-cost analysis, and prediction uncertainty. The dataset contains 1975 Materials Project entries represented by 398 descriptors. Extra Trees predicted band gaps with a held-out MAE of 0.2031 eV and R2 of 0.9437, whereas histogram gradient boosting predicted energy above the hull with an MAE of 0.02122 eV atom\u22121 and R2 of 0.8601. The stability classifier achieved ROC-AUC, PR-AUC, and MCC values of 0.9603, 0.9632, and 0.8192, respectively. Removing 39 relaxed-structure descriptors increased hull-energy MAE by approximately 12.5%, supporting a two-stage workflow of composition-based triage followed by structure-informed refinement. Chemical-distribution-shift tests revealed substantial performance degradation and defined the applicability domain. Seventeen held-out compounds met the screening criteria, representing retrospective recovery rather than prospective discovery. Path-specific phonon calculations for one Tier-1 candidate and two representative Tier-2 fluorides showed no imaginary modes along L\u2013\u0393\u2013X\u2013W, but cannot establish full-zone dynamical stability. Their HSE06+SOC gaps of 2.148\u20132.919 eV exceeded the original 1.0\u20132.0 eV window, underscoring the need for multi-fidelity validation. Overall, the workflow provides a reproducible and well-defined strategy for prioritizing and validating double perovskites.<\/jats:p>","DOI":"10.3390\/nano16191217","type":"journal-article","created":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T08:18:46Z","timestamp":1790583526000},"page":"1217","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Machine Learning of Band Gaps and Thermodynamic Stability in A2BB\u2032X6 (X = F, Cl, Br, I) Double Perovskites with Uncertainty-Aware Multi-Objective Screening"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1604-0600","authenticated-orcid":false,"given":"Qilin","family":"Wei","sequence":"first","affiliation":[{"name":"Department of Automotive and Transportation Engineering, Jining Polytechnic, Jining 272000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haiyan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Automotive and Transportation Engineering, Jining Polytechnic, Jining 272000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0355-0174","authenticated-orcid":false,"given":"Chengyu","family":"Peng","sequence":"additional","affiliation":[{"name":"Traffic Information Engineering Institute, Guangxi Transport Vocational and Technical College, Nanning 530004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4182-0729","authenticated-orcid":false,"given":"Ye","family":"Tian","sequence":"additional","affiliation":[{"name":"School of Semiconductors and Physics, North University of China, Taiyuan 030051, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Automotive and Transportation Engineering, Jining Polytechnic, Jining 272000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yongmeng","family":"Yang","sequence":"additional","affiliation":[{"name":"Department of Automotive and Transportation Engineering, Jining Polytechnic, Jining 272000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Menghong","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Automotive and Transportation Engineering, Jining Polytechnic, Jining 272000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nianxi","family":"Xu","sequence":"additional","affiliation":[{"name":"Department of Automotive and Transportation Engineering, Jining Polytechnic, Jining 272000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"16048","DOI":"10.1038\/nenergy.2016.48","article-title":"Metal halide perovskites for energy applications","volume":"1","author":"Zhang","year":"2016","journal-title":"Nat. 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