Cl6V2
MatHub2d-516-Cl6V2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.370 |
| Free energy / atom (eV) |
-4.296 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.488 | 6.488 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.558 | 6.558 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.559 eV |
| Vacuum level |
1.581 eV |
| VBM |
-4.559 eV |
| CBM |
-4.558 eV |
| Work function |
6.139 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.559 eV |
| Vacuum level |
1.581 eV |
| VBM |
-4.559 eV |
| CBM |
-4.558 eV |
| Work function |
6.139 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
41.123 |
16.560 |
0.000 |
| yy |
16.560 |
41.123 |
-0.000 |
| xy |
0.000 |
-0.000 |
12.281 |
| Phonon mode at Γ point (THz) |
| -0.017 |
| -0.002 |
| -0.001 |
| 1.069 |
| 1.887 |
| 2.952 |
| 2.952 |
| 4.668 |
| 4.668 |
| 5.075 |
| 5.075 |
| 5.179 |
| 5.733 |
| 5.733 |
| 5.802 |
| 5.802 |
| 7.127 |
| 7.127 |
| 7.900 |
| 7.984 |
| 8.035 |
| 8.343 |
| 8.343 |
| 9.866 |
| Property |
Value |
| from where |
c2db-1334 |
