Revised supporting information

Revised supporting information：supplementary material for details on optimized lattice structure parameters, solution of the phonon Boltzmann transport equation, temperature-dependent thermal conductivity calculated with different functionals, and the results of the electron localization function (ELF) calculations.修订版辅助信息：本补充材料详述了优化晶格结构参数、声子玻尔兹曼输运方程的求解过程、采用不同泛函计算得到的温度相关热导率，以及电子定域化函数（Electron Localization Function，ELF）的计算结果。