O4W2
MatHub2d-1642-O4W2
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-50.979 |
| Free energy / atom (eV) |
-8.497 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.047 | 2.947 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.050 | 2.965 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.678 eV |
| Vacuum level |
1.682 eV |
| VBM |
-4.680 eV |
| CBM |
-4.676 eV |
| Work function |
6.361 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.678 eV |
| Vacuum level |
1.682 eV |
| VBM |
-4.680 eV |
| CBM |
-4.676 eV |
| Work function |
6.361 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
214.698 |
39.508 |
-0.000 |
| yy |
39.508 |
213.322 |
-0.000 |
| xy |
-0.000 |
-0.000 |
32.394 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1951 |
