Structure and bonding of M 2 Sb P ( M = Ti , Zr , Hf )

摘要: Using ab initio calculations, we have studied the chemical bonding and elastic properties of ${M}_{2}\mathrm{Sb}\mathrm{P}$ (space group $P{6}_{3}∕mmc$, prototype ${\mathrm{Cr}}_{2}\mathrm{Al}\mathrm{C}$), where $M=\mathrm{Ti}$, Zr, Hf. The is covalent-ionic nature with presence metallic character. These compounds exhibit nanolaminated structure $M\mathrm{P}$ layers are interleaved Sb. While identical, both these phosphides similar to so-called MAX phases [M. W. Barsoum, Prog. Solid State Chem. 28, 201 (2000)].