Mo2O4
MatHub2d-1617-Mo2O4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-46.709 |
| Free energy / atom (eV) |
-7.785 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.018 | 2.935 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.039 | 2.965 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.654 eV |
| Vacuum level |
1.977 eV |
| VBM |
-4.654 eV |
| CBM |
-4.651 eV |
| Work function |
6.630 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.654 eV |
| Vacuum level |
1.977 eV |
| VBM |
-4.654 eV |
| CBM |
-4.651 eV |
| Work function |
6.630 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
188.040 |
32.292 |
-0.000 |
| yy |
32.292 |
197.222 |
0.000 |
| xy |
-0.000 |
0.000 |
40.996 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1887 |
