Alkali metal and alkali earth metal clathrate-based compounds have attracted massive attentions due to their outstanding electronic and mechanical properties. In this work, the structural, physical and mechanical properties of AlB3C3 in clathrate-based sodalite structure are systematically studied within ab initio electronic structure framework. Our results show that the lattice constant of AlB3C3 is a = 4.731 ?, and it exhibits metallic behaviors with the evidence that several bands crossing the Fermi level at ambient pressure. The B atoms and C atoms form strong sp3 covalent bonds in the framework. Moreover, the elastic contants satisfy the mechanical stability criteria, and the bulk modulus is 228 GPa. Our findings provide insights of metal boron carbide componds whose frameworks consist of strong covalent bonds.
鹿鸣春, 杜勇慧, 张淼.
具有方钠石笼型结构AlB3C3化合物的第一性原理研究
[J]. 吉林化工学院学报, 2020, 37(5): 80-82.
LU Mingchun, DU Yonghui, ZHANG Miao.
AlB3C3 Compound with Sodalite Structure : Ab initio Calculations
. Journal of Jilin Institute of Chemical Technology, 2020, 37(5): 80-82.