O4V2
MatHub2d-1641-O4V2
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.09 |
| Free energy (eV) |
-46.214 |
| Free energy / atom (eV) |
-7.702 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.034 | 2.906 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.186 | 2.909 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.09 eV |
| E-fermi |
-5.110 eV |
| Vacuum level |
1.506 eV |
| VBM |
-5.163 eV |
| CBM |
-5.069 eV |
| Work function |
6.617 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.09 eV |
| E-fermi |
-5.110 eV |
| Vacuum level |
1.506 eV |
| VBM |
-5.163 eV |
| CBM |
-5.069 eV |
| Work function |
6.617 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
99.010 |
18.438 |
0.000 |
| yy |
18.438 |
117.672 |
0.000 |
| xy |
0.000 |
0.000 |
39.152 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1948 |
