Cl6Hf2
MatHub2d-480-Cl6Hf2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-43.624 |
| Free energy / atom (eV) |
-5.453 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.147 | 6.147 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.138 | 6.138 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.451 eV |
| Vacuum level |
1.699 eV |
| VBM |
-2.451 eV |
| CBM |
-2.451 eV |
| Work function |
4.150 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.451 eV |
| Vacuum level |
1.699 eV |
| VBM |
-2.451 eV |
| CBM |
-2.451 eV |
| Work function |
4.150 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
20.736 |
14.089 |
-0.000 |
| yy |
14.089 |
20.736 |
-0.000 |
| xy |
-0.000 |
-0.000 |
3.323 |
| Phonon mode at Γ point (THz) |
| -2.291 |
| -2.291 |
| -0.002 |
| -0.001 |
| 0.001 |
| 2.489 |
| 2.489 |
| 2.994 |
| 3.264 |
| 3.712 |
| 4.335 |
| 4.335 |
| 6.365 |
| 6.365 |
| 6.658 |
| 6.658 |
| 7.291 |
| 7.291 |
| 7.677 |
| 8.150 |
| 8.216 |
| 8.216 |
| 8.394 |
| 9.113 |
| Property |
Value |
| from where |
c2db-1261 |
