Multi-valley band and low thermal conductivity in two-dimensional Mg3Bi2 mono layer: A method for improving thermoelectric performance of Mg3Bi2 based on First-Principles calculations

The materials in this dataset are Mg3Bi2 bulk and monolayer materials . It mainly includes crystal structure data, electronic structure, phonon dispersion, thermal conductivity values and thermoelectric properties data.本数据集涵盖的材料为三镁化二铋（Mg₃Bi₂）块体与单层材料，其主要包含晶体结构数据、电子结构数据、声子色散（phonon dispersion）数据、热导率数值以及热电性能数据。