Mo2O2
MatHub2d-1816-Mo2O2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-28.059 |
| Free energy / atom (eV) |
-7.015 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.545 | 3.545 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.566 | 3.566 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.423 eV |
| Vacuum level |
1.610 eV |
| VBM |
-3.424 eV |
| CBM |
-3.421 eV |
| Work function |
5.033 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.423 eV |
| Vacuum level |
1.610 eV |
| VBM |
-3.424 eV |
| CBM |
-3.421 eV |
| Work function |
5.033 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
74.974 |
176.332 |
0.000 |
| yy |
176.332 |
74.974 |
0.000 |
| xy |
0.000 |
0.000 |
100.243 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.006 |
| -0.006 |
| 4.957 |
| 5.230 |
| 5.230 |
| 7.008 |
| 7.008 |
| 9.043 |
| 9.043 |
| 16.688 |
| 17.225 |
| Property |
Value |
| from where |
c2db-771 |
