Br2Hf1
MatHub2d-151-Br2Hf1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.255 |
| Free energy / atom (eV) |
-5.418 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.437 | 3.437 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.427 | 3.427 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.522 eV |
| Vacuum level |
2.010 eV |
| VBM |
-1.529 eV |
| CBM |
-1.521 eV |
| Work function |
3.532 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.522 eV |
| Vacuum level |
2.010 eV |
| VBM |
-1.529 eV |
| CBM |
-1.521 eV |
| Work function |
3.532 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
86.874 |
20.152 |
0.000 |
| yy |
20.152 |
86.874 |
0.000 |
| xy |
0.000 |
0.000 |
33.361 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 3.316 |
| 3.316 |
| 4.288 |
| 4.288 |
| 4.711 |
| 6.506 |
| Property |
Value |
| from where |
c2db-881 |
