Ir2Se2
MatHub2d-1803-Ir2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.025 |
| Free energy / atom (eV) |
-4.756 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.952 | 3.952 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.923 | 3.923 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.066 eV |
| Vacuum level |
1.705 eV |
| VBM |
-2.067 eV |
| CBM |
-2.065 eV |
| Work function |
3.771 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.066 eV |
| Vacuum level |
1.705 eV |
| VBM |
-2.067 eV |
| CBM |
-2.065 eV |
| Work function |
3.771 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
96.951 |
64.438 |
0.000 |
| yy |
64.438 |
96.951 |
0.000 |
| xy |
0.000 |
0.000 |
59.986 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| 0.001 |
| 0.001 |
| 2.175 |
| 2.175 |
| 2.501 |
| 5.877 |
| 5.877 |
| 6.248 |
| 6.248 |
| 6.885 |
| 7.649 |
| Property |
Value |
| from where |
c2db-761 |
