Ir2Te6
MatHub2d-1606-Ir2Te6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-31.256 |
| Free energy / atom (eV) |
-3.907 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.178 | 3.770 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.259 | 3.744 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.875 eV |
| Vacuum level |
3.604 eV |
| VBM |
-0.875 eV |
| CBM |
-0.874 eV |
| Work function |
4.479 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.875 eV |
| Vacuum level |
3.604 eV |
| VBM |
-0.875 eV |
| CBM |
-0.874 eV |
| Work function |
4.479 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
45.117 |
-1.353 |
0.000 |
| yy |
-1.353 |
97.740 |
-0.000 |
| xy |
0.000 |
-0.000 |
2.793 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.003 |
| 0.242 |
| 0.995 |
| 1.132 |
| 1.740 |
| 2.463 |
| 2.507 |
| 2.647 |
| 3.048 |
| 3.244 |
| 3.339 |
| 3.389 |
| 3.424 |
| 3.439 |
| 4.063 |
| 4.541 |
| 4.855 |
| 4.921 |
| 4.986 |
| 4.991 |
| 5.012 |
| 5.274 |
| Property |
Value |
| from where |
c2db-1747 |
