O2W1
MatHub2d-930-O2W1
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-20.769 |
| Free energy / atom (eV) |
-6.923 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.980 | 2.980 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.008 | 3.008 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-7.218 eV |
| Vacuum level |
1.889 eV |
| VBM |
-7.218 eV |
| CBM |
-7.218 eV |
| Work function |
9.106 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-7.218 eV |
| Vacuum level |
1.889 eV |
| VBM |
-7.218 eV |
| CBM |
-7.218 eV |
| Work function |
9.106 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.587 |
73.302 |
-0.000 |
| yy |
73.302 |
25.587 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-23.858 |
| Phonon mode at Γ point (THz) |
| -9.263 |
| -9.263 |
| -2.982 |
| -2.982 |
| -0.003 |
| 0.004 |
| 0.004 |
| 19.341 |
| 25.301 |
| Property |
Value |
| from where |
JVASP-783 |
