Ta2Te2
MatHub2d-1904-Ta2Te2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.792 |
| Free energy / atom (eV) |
-6.698 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.941 | 3.941 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.972 | 3.972 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.754 eV |
| Vacuum level |
2.285 eV |
| VBM |
-2.754 eV |
| CBM |
-2.753 eV |
| Work function |
5.038 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.754 eV |
| Vacuum level |
2.285 eV |
| VBM |
-2.754 eV |
| CBM |
-2.753 eV |
| Work function |
5.038 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
66.509 |
62.022 |
0.000 |
| yy |
62.022 |
66.509 |
0.000 |
| xy |
0.000 |
0.000 |
9.063 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| 0.001 |
| 0.001 |
| 2.355 |
| 2.752 |
| 2.752 |
| 3.545 |
| 3.545 |
| 4.670 |
| 6.074 |
| 6.074 |
| 6.335 |
| Property |
Value |
| from where |
c2db-817 |
