C1H2Mo2O2
MatHub2d-287-C1H2Mo2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-45.550 |
| Free energy / atom (eV) |
-6.507 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.955 | 2.955 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.987 | 2.987 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.171 eV |
| Vacuum level |
4.835 eV |
| VBM |
1.171 eV |
| CBM |
1.175 eV |
| Work function |
3.663 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.171 eV |
| Vacuum level |
4.835 eV |
| VBM |
1.171 eV |
| CBM |
1.175 eV |
| Work function |
3.663 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
47.398 |
76.928 |
0.000 |
| yy |
76.928 |
47.398 |
-0.000 |
| xy |
0.000 |
-0.000 |
-14.765 |
| Phonon mode at Γ point (THz) |
| -2.210 |
| -2.210 |
| -0.001 |
| 0.049 |
| 0.049 |
| 2.303 |
| 2.303 |
| 5.006 |
| 5.006 |
| 5.246 |
| 12.266 |
| 12.541 |
| 12.541 |
| 12.571 |
| 12.869 |
| 12.869 |
| 15.596 |
| 15.596 |
| 17.389 |
| 104.218 |
| 104.350 |
| Property |
Value |
| from where |
c2db-1373 |
