Mo2Te2
MatHub2d-1819-Mo2Te2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-22.655 |
| Free energy / atom (eV) |
-5.664 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.895 | 3.895 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.902 | 3.902 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.242 eV |
| Vacuum level |
2.465 eV |
| VBM |
-1.246 eV |
| CBM |
-1.239 eV |
| Work function |
3.706 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.242 eV |
| Vacuum level |
2.465 eV |
| VBM |
-1.246 eV |
| CBM |
-1.239 eV |
| Work function |
3.706 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
58.124 |
74.601 |
0.000 |
| yy |
74.601 |
58.124 |
0.000 |
| xy |
0.000 |
0.000 |
12.619 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.001 |
| -0.001 |
| 2.050 |
| 2.050 |
| 5.058 |
| 5.101 |
| 5.101 |
| 5.923 |
| 5.923 |
| 7.246 |
| 7.647 |
| Property |
Value |
| from where |
c2db-774 |
