Ir2Ta2Te8
MatHub2d-1604-Ir2Ta2Te8
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-61.968 |
| Free energy / atom (eV) |
-5.164 |
Lattice Parameters (basic)
| a, b, c (Å): | 12.565 | 3.811 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 12.607 | 3.810 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.893 eV |
| Vacuum level |
2.453 eV |
| VBM |
-1.894 eV |
| CBM |
-1.892 eV |
| Work function |
4.346 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.893 eV |
| Vacuum level |
2.453 eV |
| VBM |
-1.894 eV |
| CBM |
-1.892 eV |
| Work function |
4.346 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
65.371 |
11.504 |
-0.000 |
| yy |
11.504 |
65.682 |
-0.000 |
| xy |
-0.000 |
-0.000 |
23.081 |
| Phonon mode at Γ point (THz) |
| -0.049 |
| -0.048 |
| -0.024 |
| 1.043 |
| 1.209 |
| 1.357 |
| 1.547 |
| 1.933 |
| 2.030 |
| 2.129 |
| 2.243 |
| 2.536 |
| 2.791 |
| 2.915 |
| 3.025 |
| 3.444 |
| 3.453 |
| 3.533 |
| 3.815 |
| 3.851 |
| 3.861 |
| 3.874 |
| 3.998 |
| 4.239 |
| 4.437 |
| 4.566 |
| 4.969 |
| 5.273 |
| 5.276 |
| 5.361 |
| 5.367 |
| 5.515 |
| 5.529 |
| 5.667 |
| 6.451 |
| 6.565 |
| Property |
Value |
| from where |
JVASP-6238 |
