Br6Zr2
MatHub2d-263-Br6Zr2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.318 |
| Free energy / atom (eV) |
-4.665 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.573 | 6.573 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.579 | 6.579 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.495 eV |
| Vacuum level |
1.909 eV |
| VBM |
-2.500 eV |
| CBM |
-2.491 eV |
| Work function |
4.404 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.495 eV |
| Vacuum level |
1.909 eV |
| VBM |
-2.500 eV |
| CBM |
-2.491 eV |
| Work function |
4.404 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-63.235 |
87.291 |
-0.000 |
| yy |
87.291 |
-63.235 |
0.000 |
| xy |
-0.000 |
0.000 |
-75.263 |
| Phonon mode at Γ point (THz) |
| -0.014 |
| -0.013 |
| -0.003 |
| 0.464 |
| 0.464 |
| 1.410 |
| 1.410 |
| 1.945 |
| 2.274 |
| 2.900 |
| 2.987 |
| 2.987 |
| 3.752 |
| 3.752 |
| 4.335 |
| 4.335 |
| 4.816 |
| 5.122 |
| 5.341 |
| 5.341 |
| 5.819 |
| 6.328 |
| 6.328 |
| 7.909 |
| Property |
Value |
| from where |
c2db-1344 |
