Ir2Te4
MatHub2d-1605-Ir2Te4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.107 |
| Free energy / atom (eV) |
-4.351 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.622 | 3.908 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.572 | 3.872 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.587 eV |
| Vacuum level |
2.322 eV |
| VBM |
-2.587 eV |
| CBM |
-2.585 eV |
| Work function |
4.908 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.587 eV |
| Vacuum level |
2.322 eV |
| VBM |
-2.587 eV |
| CBM |
-2.585 eV |
| Work function |
4.908 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
41.680 |
17.830 |
0.000 |
| yy |
17.830 |
54.934 |
-0.000 |
| xy |
0.000 |
-0.000 |
13.261 |
| Phonon mode at Γ point (THz) |
| -0.764 |
| -0.002 |
| -0.002 |
| 0.001 |
| 1.210 |
| 2.302 |
| 3.264 |
| 3.694 |
| 3.738 |
| 3.739 |
| 4.087 |
| 4.269 |
| 4.358 |
| 4.540 |
| 4.687 |
| 4.702 |
| 4.804 |
| 5.200 |
| Property |
Value |
| from where |
c2db-1871 |
