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In this work, we propose a novel monolayer compound, P4\/mmm LaBr2 (denoted as \u201cML-P4\/mmm-LaBr2\u201d), discovered via high-pressure crystal structure prediction and characterized by first-principles and machine learning study, as a promising candidate for flexible electronics. The I4\/mmm LaBr2 parent phase is thermodynamically stable at ambient pressure, and its monolayer can be exfoliated with a cleavage energy comparable to established 2D materials such as graphene, MoS2, and black phosphorus. The average Young\u2019s modulus E and shear modulus G of ML-P4\/mmm-LaBr2 are calculated to be 55.8 and 23.0 N\/m, respectively, indicating moderate mechanical flexibility. Electron\u2013phonon coupling calculations reveal an exceptional electrical conductivity of 4.9 \u00d7 106 S\/m (sheet conductance 3.1 mS) at 300 K, and a qualitative strain analysis indicates that this high conductivity is retained under small biaxial strains. Machine-learning molecular dynamics yields a low lattice thermal conductivity of 7.0 \u00b1 0.2 W\/(m\u00b7K). We further show that the monolayer tolerates moisture and intrinsic point defects, though oxygen sensitivity necessitates inert-atmosphere handling. These results suggest that ML-P4\/mmm-LaBr2 is a promising candidate for flexible electronic applications, provided that appropriate encapsulation strategies are employed to mitigate its oxygen sensitivity.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c01802","type":"journal-article","created":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T14:03:35Z","timestamp":1785938615000},"page":"9181-9191","source":"Crossref","is-referenced-by-count":0,"title":["First-Principles\nand Machine Learning Study of ML-\n                    <i>P<\/i>\n                    4\/\n                    <i>mmm<\/i>\n                    -LaBr2: A Promising Flexible\nElectronic Material"],"prefix":"10.1021","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2907-8149","authenticated-orcid":true,"given":"Qing","family":"Lu","sequence":"first","affiliation":[{"name":"Jiangsu Second Normal University , , ,","place":["Nanjing, People\u2019s Republic of China, 210013"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2278-7652","authenticated-orcid":true,"given":"Chi","family":"Ding","sequence":"additional","affiliation":[{"name":"Nanjing University , , ,","place":["Nanjing, People\u2019s Republic of China, 210093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaomeng","family":"Wang","sequence":"additional","affiliation":[{"name":"Ningxia University , , ,","place":["Yinchuan, People\u2019s Republic of China, 750021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junjie","family":"Wang","sequence":"additional","affiliation":[{"name":"Nanjing University , , ,","place":["Nanjing, People\u2019s Republic of China, 210093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Han","sequence":"additional","affiliation":[{"name":"Nanjing University , , ,","place":["Nanjing, People\u2019s Republic of China, 210093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6172-9100","authenticated-orcid":true,"given":"Jian","family":"Sun","sequence":"additional","affiliation":[{"name":"Nanjing University , , ,","place":["Nanjing, People\u2019s Republic of China, 210093"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,5]]},"reference":[{"key":"2026081310074585600_cit1","doi-asserted-by":"publisher","first-page":"838","DOI":"10.1126\/science.1206157","article-title":"Epidermal Electronics","volume":"333","author":"Kim","year":"2011","journal-title":"Science"},{"key":"2026081310074585600_cit2","doi-asserted-by":"publisher","first-page":"1801834","DOI":"10.1002\/adfm.201801834","article-title":"Flexible\nand Stretchable Smart Display: Materials, Fabrication, Device Design,\nand System Integration","volume":"28","author":"Koo","year":"2018","journal-title":"Adv. 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