C2H2O2W3
MatHub2d-353-C2H2O2W3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-68.364 |
| Free energy / atom (eV) |
-7.596 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.906 | 2.906 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.916 | 2.916 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.515 eV |
| Vacuum level |
4.313 eV |
| VBM |
1.515 eV |
| CBM |
1.516 eV |
| Work function |
2.797 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.515 eV |
| Vacuum level |
4.313 eV |
| VBM |
1.515 eV |
| CBM |
1.516 eV |
| Work function |
2.797 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
389.716 |
143.252 |
-0.000 |
| yy |
143.252 |
389.716 |
0.000 |
| xy |
-0.000 |
0.000 |
123.232 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| -0.004 |
| 1.855 |
| 1.855 |
| 2.631 |
| 2.631 |
| 3.500 |
| 3.999 |
| 3.999 |
| 4.409 |
| 4.409 |
| 5.946 |
| 11.707 |
| 11.707 |
| 11.823 |
| 11.823 |
| 13.259 |
| 13.274 |
| 14.664 |
| 14.664 |
| 16.085 |
| 16.085 |
| 19.663 |
| 21.817 |
| 102.057 |
| 102.131 |
| Property |
Value |
| from where |
c2db-1440 |
