Br2Ir2N2
MatHub2d-1203-Br2Ir2N2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.307 |
| Free energy / atom (eV) |
-5.051 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.346 | 3.747 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.363 | 3.733 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.804 eV |
| Vacuum level |
2.525 eV |
| VBM |
-2.807 eV |
| CBM |
-2.789 eV |
| Work function |
5.330 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.804 eV |
| Vacuum level |
2.525 eV |
| VBM |
-2.807 eV |
| CBM |
-2.789 eV |
| Work function |
5.330 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
121.226 |
23.541 |
0.000 |
| yy |
23.541 |
181.055 |
0.000 |
| xy |
0.000 |
0.000 |
44.919 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.002 |
| -0.002 |
| 1.506 |
| 2.083 |
| 3.578 |
| 4.326 |
| 5.094 |
| 5.094 |
| 5.307 |
| 6.081 |
| 6.898 |
| 12.097 |
| 16.785 |
| 17.302 |
| 17.445 |
| 18.730 |
| 19.302 |
| Property |
Value |
| from where |
c2db-184 |
