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Here, we establish a multiscale framework to uncover how cation ordering, surface defect chemistry, hole localization, and carrier dynamics collectively drive the initiation of Sn oxidation in FAPb0.5Sn0.5I3 (FA = formamidinium). Graph neural network screening identifies layered Sn\/Pb enrichment as a recurring low-energy motif, which naturally yields an Sn-rich, Sn\u2013I-terminated surface. Static calculations reveal contrasting effects of the two surface defects: the Sn vacancy (VSn) creates an oxidation-prone local environment that stabilizes Sn-centered hole localization and lattice distortion, whereas atop iodine (Iatop) promotes hole delocalization, reinforces the surface Sn\u2013I framework, and suppresses the formation of Sn(IV)-like oxidation precursors. Nonadiabatic molecular dynamics further reveal a hundred-picosecond window, defined by ultrafast hole extraction toward the surface and much slower nonradiative recombination, in which accumulated photogenerated holes can drive oxidation-related lattice reorganization. Ab initio molecular dynamics simulations with two excess holes show that the pristine surface remains relatively robust, whereas VSn strongly stabilizes localized holes and triggers pronounced local distortion together with SnI4-like extrusion and defect growth. These findings reveal that Sn oxidation is governed by carrier\u2013lattice coupling through its control over the kinetic accessibility of Sn-centered hole localization, and they identify the suppression of VSn defects and the stabilization of I-rich surface terminations as key design principles for stable Sn\u2013Pb perovskites.<\/jats:p>","DOI":"10.1021\/jacs.6c10222","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T08:07:06Z","timestamp":1788336426000},"page":"38141-38152","source":"Crossref","is-referenced-by-count":0,"title":["Carrier\u2013Lattice\nCoupling Drives Oxidative Degradation\nin Mixed Tin\u2013Lead Halide Perovskites: Machine Learning Combined\nwith Nonadiabatic Molecular Dynamics"],"prefix":"10.1021","volume":"148","author":[{"given":"Haoran","family":"Lu","sequence":"first","affiliation":[{"name":"Beijing Normal University , , ,","place":["Beijing, People\u2019s Republic of China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kong","family":"Meng","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , ,","place":["Beijing, People\u2019s Republic of China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3768-5635","authenticated-orcid":true,"given":"Xuhui","family":"Xu","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , ,","place":["Beijing, People\u2019s Republic of China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bo","family":"Xu","sequence":"additional","affiliation":[{"name":"Jiangxi Normal University , , ,","place":["Nanchang, People\u2019s Republic of China, 330022"]},{"name":"Fujian Science and Technology Innovation Laboratory for Energy Devices of China (21C-LAB) , ,","place":["Ningde, People\u2019s Republic of China, 352100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ke","family":"Meng","sequence":"additional","affiliation":[{"name":"Fujian Science and Technology Innovation Laboratory for Energy Devices of China (21C-LAB) , ,","place":["Ningde, People\u2019s Republic of China, 352100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0168-6107","authenticated-orcid":true,"given":"Yuelong","family":"Li","sequence":"additional","affiliation":[{"name":"Nankai University , , ,","place":["Tianjin, People\u2019s Republic of China, 300350"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chen","family":"Zhu","sequence":"additional","affiliation":[{"name":"Fujian Science and Technology Innovation Laboratory for Energy Devices of China (21C-LAB) , ,","place":["Ningde, People\u2019s Republic of China, 352100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chuying","family":"Ouyang","sequence":"additional","affiliation":[{"name":"Jiangxi Normal University , , ,","place":["Nanchang, People\u2019s Republic of China, 330022"]},{"name":"Fujian Science and Technology Innovation Laboratory for Energy Devices of China (21C-LAB) , ,","place":["Ningde, People\u2019s Republic of China, 352100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3912-8899","authenticated-orcid":true,"given":"Run","family":"Long","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , ,","place":["Beijing, People\u2019s Republic of China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,28]]},"reference":[{"key":"2026090910082507200_cit1","doi-asserted-by":"publisher","first-page":"475","DOI":"10.1126\/science.aav7911","article-title":"Carrier Lifetimes of &gt; 1 \u03bcs in Sn-Pb Perovskites\nEnable Efficient All-Perovskite Tandem Solar Cells","volume":"364","author":"Tong","year":"2019","journal-title":"Science"},{"key":"2026090910082507200_cit2","doi-asserted-by":"publisher","first-page":"828","DOI":"10.1038\/s41560-018-0190-4","article-title":"Opportunities and\nChallenges for Tandem Solar Cells Using Metal Halide Perovskite Semiconductors","volume":"3","author":"Leijtens","year":"2018","journal-title":"Nat. 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