C1O2W2
MatHub2d-311-C1O2W2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-44.028 |
| Free energy / atom (eV) |
-8.806 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.110 | 3.110 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.120 | 3.120 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.234 eV |
| Vacuum level |
2.629 eV |
| VBM |
-3.236 eV |
| CBM |
-3.231 eV |
| Work function |
5.864 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.234 eV |
| Vacuum level |
2.629 eV |
| VBM |
-3.236 eV |
| CBM |
-3.231 eV |
| Work function |
5.864 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
223.864 |
165.003 |
-0.000 |
| yy |
165.003 |
223.864 |
-0.000 |
| xy |
-0.000 |
-0.000 |
29.431 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.003 |
| -0.003 |
| 3.714 |
| 3.714 |
| 6.387 |
| 9.496 |
| 9.496 |
| 10.436 |
| 10.436 |
| 15.313 |
| 15.936 |
| 19.163 |
| 23.192 |
| 23.192 |
| Property |
Value |
| from where |
c2db-1400 |
