C2H2Mo3O2
MatHub2d-346-C2H2Mo3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-62.940 |
| Free energy / atom (eV) |
-6.993 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.924 | 2.924 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.944 | 2.944 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
2.462 eV |
| Vacuum level |
4.628 eV |
| VBM |
2.462 eV |
| CBM |
2.463 eV |
| Work function |
2.166 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
2.462 eV |
| Vacuum level |
4.628 eV |
| VBM |
2.462 eV |
| CBM |
2.463 eV |
| Work function |
2.166 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
294.348 |
103.745 |
-0.000 |
| yy |
103.745 |
294.348 |
0.000 |
| xy |
-0.000 |
0.000 |
95.302 |
| Phonon mode at Γ point (THz) |
| -0.059 |
| -0.059 |
| -0.003 |
| 1.723 |
| 1.723 |
| 1.965 |
| 1.965 |
| 3.786 |
| 3.786 |
| 4.349 |
| 4.556 |
| 4.556 |
| 7.756 |
| 10.393 |
| 10.393 |
| 10.612 |
| 10.612 |
| 13.299 |
| 13.299 |
| 13.354 |
| 13.511 |
| 14.550 |
| 14.550 |
| 18.176 |
| 20.143 |
| 105.125 |
| 105.199 |
| Property |
Value |
| from where |
c2db-1414 |
