Mo2Te4
MatHub2d-1624-Mo2Te4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.348 |
| Free energy / atom (eV) |
-5.058 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.361 | 3.456 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.375 | 3.495 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.595 eV |
| Vacuum level |
2.852 eV |
| VBM |
-1.599 eV |
| CBM |
-1.595 eV |
| Work function |
4.447 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.595 eV |
| Vacuum level |
2.852 eV |
| VBM |
-1.599 eV |
| CBM |
-1.595 eV |
| Work function |
4.447 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
93.213 |
31.431 |
-0.000 |
| yy |
31.431 |
63.848 |
-0.000 |
| xy |
-0.000 |
-0.000 |
32.261 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 2.344 |
| 2.645 |
| 2.951 |
| 3.136 |
| 3.270 |
| 3.574 |
| 3.625 |
| 3.835 |
| 4.647 |
| 5.266 |
| 5.549 |
| 5.753 |
| 7.241 |
| 7.879 |
| 8.198 |
| Property |
Value |
| from where |
c2db-1890 |
