Cl6Hf2
MatHub2d-479-Cl6Hf2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-43.848 |
| Free energy / atom (eV) |
-5.481 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.166 | 6.166 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.149 | 6.149 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.375 eV |
| Vacuum level |
1.787 eV |
| VBM |
-2.376 eV |
| CBM |
-2.375 eV |
| Work function |
4.162 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.375 eV |
| Vacuum level |
1.787 eV |
| VBM |
-2.376 eV |
| CBM |
-2.375 eV |
| Work function |
4.162 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.826 |
11.214 |
0.000 |
| yy |
11.214 |
28.826 |
0.000 |
| xy |
0.000 |
0.000 |
8.806 |
| Phonon mode at Γ point (THz) |
| -3.009 |
| -3.009 |
| -0.002 |
| -0.002 |
| -0.001 |
| 2.465 |
| 2.635 |
| 2.635 |
| 3.127 |
| 3.127 |
| 3.615 |
| 3.677 |
| 6.341 |
| 6.341 |
| 6.525 |
| 6.525 |
| 6.877 |
| 7.574 |
| 7.574 |
| 7.818 |
| 7.928 |
| 7.928 |
| 8.363 |
| 8.849 |
| Property |
Value |
| from where |
c2db-1138 |
