Br6Zr2
MatHub2d-262-Br6Zr2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.561 |
| Free energy / atom (eV) |
-4.695 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.586 | 6.586 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.591 | 6.591 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.597 eV |
| Vacuum level |
1.893 eV |
| VBM |
-2.597 eV |
| CBM |
-2.597 eV |
| Work function |
4.490 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.597 eV |
| Vacuum level |
1.893 eV |
| VBM |
-2.597 eV |
| CBM |
-2.597 eV |
| Work function |
4.490 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
22.374 |
6.968 |
0.000 |
| yy |
6.968 |
22.374 |
0.000 |
| xy |
0.000 |
0.000 |
7.703 |
| Phonon mode at Γ point (THz) |
| -3.177 |
| -3.177 |
| -0.003 |
| -0.002 |
| -0.001 |
| 1.562 |
| 1.562 |
| 2.127 |
| 2.127 |
| 2.248 |
| 2.288 |
| 2.409 |
| 3.729 |
| 3.729 |
| 4.327 |
| 4.327 |
| 4.643 |
| 5.006 |
| 5.052 |
| 5.348 |
| 5.348 |
| 5.464 |
| 5.464 |
| 7.533 |
| Property |
Value |
| from where |
c2db-1210 |
