Cl2W1
MatHub2d-459-Cl2W1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.060 |
| Free energy / atom (eV) |
-4.687 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.050 | 3.050 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.097 | 3.097 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.305 eV |
| Vacuum level |
2.291 eV |
| VBM |
-1.305 eV |
| CBM |
-1.305 eV |
| Work function |
3.596 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.305 eV |
| Vacuum level |
2.291 eV |
| VBM |
-1.305 eV |
| CBM |
-1.305 eV |
| Work function |
3.596 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
109.322 |
13.183 |
0.000 |
| yy |
13.183 |
109.322 |
0.000 |
| xy |
0.000 |
0.000 |
48.070 |
| Phonon mode at Γ point (THz) |
| -1.615 |
| -1.615 |
| -0.002 |
| -0.002 |
| 0.001 |
| 2.894 |
| 2.894 |
| 5.547 |
| 8.006 |
| Property |
Value |
| from where |
c2db-1079 |
