C1H2O2W2
MatHub2d-293-C1H2O2W2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-49.130 |
| Free energy / atom (eV) |
-7.019 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.915 | 2.915 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.905 | 2.905 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.389 eV |
| Vacuum level |
2.602 eV |
| VBM |
0.387 eV |
| CBM |
0.389 eV |
| Work function |
2.213 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.389 eV |
| Vacuum level |
2.602 eV |
| VBM |
0.387 eV |
| CBM |
0.389 eV |
| Work function |
2.213 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
193.769 |
54.563 |
-0.000 |
| yy |
54.563 |
193.769 |
-0.000 |
| xy |
-0.000 |
-0.000 |
69.603 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| -0.002 |
| 2.369 |
| 2.369 |
| 3.142 |
| 3.142 |
| 4.121 |
| 5.405 |
| 5.405 |
| 13.175 |
| 13.372 |
| 13.372 |
| 13.413 |
| 13.493 |
| 13.493 |
| 16.091 |
| 16.091 |
| 19.815 |
| 100.652 |
| 100.686 |
| Property |
Value |
| from where |
c2db-1399 |
