Br2Mo1
MatHub2d-165-Br2Mo1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.389 |
| Free energy / atom (eV) |
-4.130 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.379 | 3.379 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.799 | 3.799 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.644 eV |
| Vacuum level |
1.986 eV |
| VBM |
-1.648 eV |
| CBM |
-1.642 eV |
| Work function |
3.629 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.644 eV |
| Vacuum level |
1.986 eV |
| VBM |
-1.648 eV |
| CBM |
-1.642 eV |
| Work function |
3.629 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-3.328 |
10.152 |
-0.000 |
| yy |
10.152 |
-3.328 |
0.000 |
| xy |
-0.000 |
0.000 |
-6.740 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 3.795 |
| 3.795 |
| 4.441 |
| 5.079 |
| 5.759 |
| 5.759 |
| Property |
Value |
| from where |
c2db-900 |
