Cl2W1
MatHub2d-458-Cl2W1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-14.695 |
| Free energy / atom (eV) |
-4.898 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.109 | 3.109 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.116 | 3.116 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.256 eV |
| Vacuum level |
2.629 eV |
| VBM |
-1.259 eV |
| CBM |
-1.251 eV |
| Work function |
3.885 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.256 eV |
| Vacuum level |
2.629 eV |
| VBM |
-1.259 eV |
| CBM |
-1.251 eV |
| Work function |
3.885 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
117.732 |
24.987 |
0.000 |
| yy |
24.987 |
117.732 |
0.000 |
| xy |
0.000 |
0.000 |
46.373 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 5.606 |
| 5.606 |
| 6.191 |
| 6.191 |
| 6.808 |
| 8.265 |
| Property |
Value |
| from where |
c2db-954 |
