Table 4 Detailed information on the investigated structures as well as on the computational conditions. N denotes the number of atoms in the primitive cell
Phase | Index | Binary XY (B2 parent) | Binary X 3 Y (D03 parent) | Ternary X 2 YZ (L21 parent) |
|---|---|---|---|---|
Parent phase | Space group | Pm - 3m | Fm - 3m | Fm - 3m |
N | X:1, Y:1 | X:3, Y:1 | X:2, Y:1, Z:1 | |
k-space samplinga | 16 × 16 × 16, 24 × 24 × 24 Γ-centered | 16 × 16 × 16, 24 × 24 × 24 Γ-centered | 16 × 16 × 16, 24 × 24 × 24 Γ-centered | |
2H martensitic phase | Space group | Pmma | Pnma | Pnma |
N | X: 2, Y: 2 | X: 6, Y: 2 | X: 4, Y: 2, Z: 2 | |
k-space samplinga | 12 × 12 × 12, 16 × 16 × 16 Γ-centered | 12 × 12 × 12, 16 × 16 × 16 Γ-centered | 12 × 12 × 12, 16 × 16 × 16 Γ-centered | |
|  | Supercell size for phonon calculations | 2 × 4 × 2 of primitive cell | 2 × 2 × 2 of primitive cell | 2 × 2 × 2 of primitive cell |
