{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,12]],"date-time":"2026-03-12T17:11:53Z","timestamp":1773335513878,"version":"3.50.1"},"reference-count":58,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T00:00:00Z","timestamp":1773100800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"Natural Science Foundation of China","doi-asserted-by":"crossref","award":["52371009"],"award-info":[{"award-number":["52371009"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001809","name":"Natural Science Foundation of China","doi-asserted-by":"crossref","award":["52201074"],"award-info":[{"award-number":["52201074"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100004735","name":"Hunan Provincial Natural Science Foundation","doi-asserted-by":"crossref","award":["2023JJ50320"],"award-info":[{"award-number":["2023JJ50320"]}],"id":[{"id":"10.13039\/501100004735","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Scientific Research Fund of Hunan Provincial Education Department","award":["24C0548"],"award-info":[{"award-number":["24C0548"]}]},{"name":"Scientific Research Fund of Hunan Provincial Education Department","award":["23B0828"],"award-info":[{"award-number":["23B0828"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>The stability, elasticity, and thermoelectric property of ABX3 (A = K, Ag, Cu; B = SixGeySnzPb(1\u2212x\u2212y\u2212z); X = Br, I) metal halide perovskites (MHPs) with B-type medium entropy sub-lattices (MESLs) are investigated by first principles calculations. The results show that the order of dissociation formation enthalpy \u0394Hf for conventional unit cell APbX3 with changing atomic type in the A site is K &lt; Ag &lt; Cu, and for each case Br &lt; I. The \u0394Hf values of (KBBr3, KBI3, AgBBr3) and (CuBBr3, CuBI3, AgBI3) with MESL in the B site slightly increase and decrease, respectively, with the exception of certain situations. By using Slack\u2019s model, the lattice thermal conductivity (LTC) \u03bal at finite temperatures is obtained. It is found that the LTC \u03bal for all MHPs shows an extremely low value at room temperature, not exceeding 1.5 Wm\u22121K\u22121. Interestingly, it is also found that the B-type MESLs significantly increase the ZTmax values of KPbX3, whereas they decrease the ZTmax values of CuPbX3 and AgPbX3, except for in some cases. All calculated parameters show obvious variation laws with the increase in atomic number of the high-content B-type atom in the ABX3, and CuBX3 and AgBX3 materials exhibit an extremely low ZT value (ZT \u2248 0) due to their high \u03c3 accompanied by high \u03bae and low S. We believe that KSi0.375Ge0.25Sn0.25Pb0.125Br3 with a ZT value of 3.012 can serve as an excellent thermoelectric material at room temperature. These findings make contributions to the design of high-quality thermoelectric MHP materials.<\/jats:p>","DOI":"10.3390\/ma19061054","type":"journal-article","created":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T10:53:31Z","timestamp":1773140011000},"page":"1054","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["First-Principles Investigation of the Effects of B-Type Medium Entropy Local Sublattice on the Physical Properties of ABX3 (A = K, Ag, Cu; B = SixGeySnzPb(1\u2212x\u2212y\u2212z); X = Br, I) Metal Halide Perovskites"],"prefix":"10.3390","volume":"19","author":[{"given":"Boyu","family":"Xie","sequence":"first","affiliation":[{"name":"School of Computer Science, Guangdong University of Technology, Guangzhou 510006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-0280-0203","authenticated-orcid":false,"given":"Touwen","family":"Fan","sequence":"additional","affiliation":[{"name":"Research Institute of Automobile Parts Technology, Hunan Institute of Technology, Hengyang 421002, China"},{"name":"College of Physics and Electronic Engineering, Xingtai University, Xingtai 054000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zixiong","family":"Ruan","sequence":"additional","affiliation":[{"name":"Research Institute of Automobile Parts Technology, Hunan Institute of Technology, Hengyang 421002, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yue","family":"Hong","sequence":"additional","affiliation":[{"name":"Research Institute of Automobile Parts Technology, Hunan Institute of Technology, Hengyang 421002, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiongying","family":"He","sequence":"additional","affiliation":[{"name":"College of Physics and Electronic Engineering, Xingtai University, Xingtai 054000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jianbo","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Science, Hunan Institute of Technology, Hengyang 421002, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"571","DOI":"10.1007\/s11708-019-0640-0","article-title":"China\u2019s pre-2020 CO2 emission reduction potential and its influence","volume":"13","author":"Wang","year":"2019","journal-title":"Front. 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