Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M_2/3Ti_1/3)₃AlC₂ (M = Cr, Mo, and Ti)

Table 1

The calculated cell parameters (, , and , in ; in ; in g/m³) of (M_2/3Ti_1/3)₃AlC₂ (M = Cr, Mo, and Ti).

Species

Space group

Opt method

Lattice parameters

Cr2TiAlC2

P63MMC

GGA-PW91; SAED [31]; Cal. [31]

2.902; 2.906; 2.922

2.902; 2.906; 2.922

17.81; 17.803; 17.806

5.186; 5.175; 5.118

129.94; 130.2; 131.66

Mo2TiAlC2

P63MMC

GGA-PW91; Exp. [46]

3.001; 2.997

3.001; 2.997

18.741; 18.661

6.606; 6.653

146.18; 145.16

Ti3AlC2

P63MMC

GGA-PW91; Exp. [22]; Cal. [24]; Cal. [47]

3.079; 3.075; 3.072; 3.066

3.079; 3.075; 3.072; 3.066

18.656; 18.578; 18.732; 18.526

4.22; 4.25; 4.22; 4.29

153.22; 152.13; 153.09; 150.84