Cl2Ir2N2
MatHub2d-1339-Cl2Ir2N2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-31.534 |
| Free energy / atom (eV) |
-5.256 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.303 | 3.732 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.308 | 3.724 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.218 eV |
| Vacuum level |
2.891 eV |
| VBM |
-3.224 eV |
| CBM |
-3.209 eV |
| Work function |
6.109 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.218 eV |
| Vacuum level |
2.891 eV |
| VBM |
-3.224 eV |
| CBM |
-3.209 eV |
| Work function |
6.109 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
129.279 |
23.222 |
0.000 |
| yy |
23.222 |
200.282 |
0.000 |
| xy |
0.000 |
0.000 |
46.841 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.001 |
| -0.000 |
| 2.306 |
| 3.116 |
| 4.093 |
| 5.706 |
| 5.831 |
| 7.287 |
| 7.551 |
| 8.601 |
| 8.792 |
| 12.520 |
| 17.724 |
| 18.132 |
| 18.560 |
| 19.348 |
| 19.744 |
| Property |
Value |
| from where |
c2db-188 |
