Br6Ta2
MatHub2d-252-Br6Ta2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-35.297 |
| Free energy / atom (eV) |
-4.412 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.129 | 6.129 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.134 | 6.134 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.551 eV |
| Vacuum level |
2.081 eV |
| VBM |
-2.551 eV |
| CBM |
-2.548 eV |
| Work function |
4.632 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.551 eV |
| Vacuum level |
2.081 eV |
| VBM |
-2.551 eV |
| CBM |
-2.548 eV |
| Work function |
4.632 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
23.943 |
25.026 |
0.000 |
| yy |
25.026 |
23.943 |
0.000 |
| xy |
0.000 |
0.000 |
-0.541 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 1.727 |
| 1.727 |
| 1.799 |
| 1.799 |
| 3.060 |
| 3.198 |
| 3.226 |
| 3.357 |
| 3.357 |
| 4.289 |
| 4.289 |
| 4.995 |
| 4.995 |
| 5.325 |
| 5.415 |
| 5.415 |
| 5.421 |
| 5.740 |
| 5.740 |
| 5.888 |
| 7.011 |
| Property |
Value |
| from where |
c2db-1317 |
