Ir2S4
MatHub2d-1601-Ir2S4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.424 |
| Free energy / atom (eV) |
-5.071 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.908 | 3.570 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.804 | 3.553 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.824 eV |
| Vacuum level |
1.984 eV |
| VBM |
-3.824 eV |
| CBM |
-3.824 eV |
| Work function |
5.808 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.824 eV |
| Vacuum level |
1.984 eV |
| VBM |
-3.824 eV |
| CBM |
-3.824 eV |
| Work function |
5.808 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
72.863 |
20.835 |
-0.000 |
| yy |
20.835 |
103.261 |
-0.000 |
| xy |
-0.000 |
-0.000 |
14.838 |
| Phonon mode at Γ point (THz) |
| -2.482 |
| -0.003 |
| -0.002 |
| -0.001 |
| 2.401 |
| 5.864 |
| 6.147 |
| 8.217 |
| 8.415 |
| 8.513 |
| 8.624 |
| 8.664 |
| 8.924 |
| 9.700 |
| 10.001 |
| 10.383 |
| 10.589 |
| 10.939 |
| Property |
Value |
| from where |
c2db-1869 |
