Cl2V1
MatHub2d-457-Cl2V1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.565 |
| Free energy / atom (eV) |
-4.188 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.221 | 3.221 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.520 | 3.520 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.516 eV |
| Vacuum level |
2.059 eV |
| VBM |
-2.517 eV |
| CBM |
-2.515 eV |
| Work function |
4.575 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.516 eV |
| Vacuum level |
2.059 eV |
| VBM |
-2.517 eV |
| CBM |
-2.515 eV |
| Work function |
4.575 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
23.268 |
20.706 |
-0.000 |
| yy |
20.706 |
23.268 |
0.000 |
| xy |
-0.000 |
0.000 |
1.281 |
| Phonon mode at Γ point (THz) |
| -0.140 |
| -0.140 |
| -0.051 |
| 0.720 |
| 0.720 |
| 1.110 |
| 1.110 |
| 3.483 |
| 6.627 |
| Property |
Value |
| from where |
c2db-1076 |
