C1W2
MatHub2d-320-C1W2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.832 |
| Free energy / atom (eV) |
-8.944 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.871 | 2.871 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.870 | 2.870 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.804 eV |
| Vacuum level |
2.347 eV |
| VBM |
-2.807 eV |
| CBM |
-2.801 eV |
| Work function |
5.151 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.804 eV |
| Vacuum level |
2.347 eV |
| VBM |
-2.807 eV |
| CBM |
-2.801 eV |
| Work function |
5.151 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
234.018 |
71.067 |
0.000 |
| yy |
71.067 |
234.018 |
-0.000 |
| xy |
0.000 |
-0.000 |
81.475 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 2.818 |
| 2.818 |
| 4.906 |
| 17.007 |
| 17.007 |
| 21.363 |
| Property |
Value |
| from where |
c2db-1401 |
