C2W3
MatHub2d-377-C2W3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-46.166 |
| Free energy / atom (eV) |
-9.233 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.893 | 2.893 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.896 | 2.896 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.240 eV |
| Vacuum level |
3.889 eV |
| VBM |
-1.243 eV |
| CBM |
-1.237 eV |
| Work function |
5.129 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.240 eV |
| Vacuum level |
3.889 eV |
| VBM |
-1.243 eV |
| CBM |
-1.237 eV |
| Work function |
5.129 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
421.918 |
129.583 |
0.000 |
| yy |
129.583 |
421.918 |
-0.000 |
| xy |
0.000 |
-0.000 |
146.168 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 2.201 |
| 2.201 |
| 3.476 |
| 3.476 |
| 3.763 |
| 6.076 |
| 16.041 |
| 16.041 |
| 16.871 |
| 16.871 |
| 20.490 |
| 22.054 |
| Property |
Value |
| from where |
c2db-1442 |
