Materials Genome Institute, Shanghai University, Shanghai, 200444, China.
State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, 200050, China.
Sci Data. 2021 Sep 7;8(1):236. doi: 10.1038/s41597-021-01022-6.
Since the proposal of the "Materials Genome Initiative", several material databases have emerged and advanced many materials fields. In this work, we present the Materials Informatics Platform with Three-Dimensional Structures (MIP-3d). More than 80,000 structural entries, mainly from the inorganic crystal structural database, are included in MIP-3d. Density functional theory calculations are carried out for over 30,000 entries in the database, which contain the relaxed crystal structures, density of states, and band structures. The calculation of the equations of state and sound velocities is performed for over 12,000 entries. Notably, for entries with band gap values larger than 0.3 eV, the band degeneracies for the valence band maxima and the conduction band minima are analysed. The electrical transport properties for approximately 4,400 entries are also calculated and presented in MIP-3d under the constant electron-phonon coupling approximation. The calculations of the band degeneracies and electrical transport properties make MIP-3d a database specifically designed for thermoelectric applications.
自“材料基因组倡议”提出以来，已经出现了几个材料数据库，并推动了许多材料领域的发展。在这项工作中，我们提出了具有三维结构的材料信息学平台（MIP-3d）。MIP-3d 中包含了 80,000 多个结构条目，主要来自无机晶体结构数据库。对数据库中超过 30,000 个条目进行了密度泛函理论计算，其中包含了弛豫晶体结构、态密度和能带结构。对超过 12,000 个条目的状态方程和声速进行了计算。值得注意的是，对于带隙值大于 0.3eV 的条目，分析了价带顶和导带底的能带简并度。在恒定电子-声子耦合近似下，还计算并在 MIP-3d 中呈现了大约 4400 个条目的电输运性质。能带简并度和电输运性质的计算使 MIP-3d 成为一个专门为热电应用设计的数据库。
