Data for: Significant enhancement in thermoelectric performance of Mg3Sb2 from bulk to two-dimensional mono layer

Data includes structural optimization (software: QUANTUME SPRESSO), effective mass calculation (software: EMC) and ZT processing data (software: OriginLab).本数据集包含结构优化数据（软件：QUANTUME SPRESSO）、有效质量计算数据（软件：EMC）以及ZT处理数据（软件：OriginLab）。