Br2Mo1
MatHub2d-166-Br2Mo1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.870 |
| Free energy / atom (eV) |
-3.957 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.368 | 3.368 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.594 | 3.594 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.692 eV |
| Vacuum level |
2.108 eV |
| VBM |
-1.694 eV |
| CBM |
-1.691 eV |
| Work function |
3.800 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.692 eV |
| Vacuum level |
2.108 eV |
| VBM |
-1.694 eV |
| CBM |
-1.691 eV |
| Work function |
3.800 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
10.721 |
3.723 |
-0.000 |
| yy |
3.723 |
10.721 |
-0.000 |
| xy |
-0.000 |
-0.000 |
3.499 |
| Phonon mode at Γ point (THz) |
| -4.999 |
| -2.789 |
| -2.789 |
| -0.906 |
| -0.906 |
| 0.004 |
| 0.005 |
| 0.005 |
| 4.445 |
| Property |
Value |
| from where |
c2db-1021 |
