Ir2Se6
MatHub2d-1603-Ir2Se6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.432 |
| Free energy / atom (eV) |
-4.179 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.495 | 3.543 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.411 | 3.551 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.865 eV |
| Vacuum level |
2.928 eV |
| VBM |
-1.868 eV |
| CBM |
-1.862 eV |
| Work function |
4.792 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.865 eV |
| Vacuum level |
2.928 eV |
| VBM |
-1.868 eV |
| CBM |
-1.862 eV |
| Work function |
4.792 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
70.776 |
11.673 |
0.000 |
| yy |
11.673 |
108.385 |
-0.000 |
| xy |
0.000 |
-0.000 |
12.026 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1746 |
