Ir2S2
MatHub2d-1802-Ir2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-20.302 |
| Free energy / atom (eV) |
-5.076 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.873 | 3.873 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.838 | 3.838 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.247 eV |
| Vacuum level |
1.794 eV |
| VBM |
-2.248 eV |
| CBM |
-2.244 eV |
| Work function |
4.041 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.247 eV |
| Vacuum level |
1.794 eV |
| VBM |
-2.248 eV |
| CBM |
-2.244 eV |
| Work function |
4.041 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
116.791 |
86.183 |
0.000 |
| yy |
86.183 |
116.791 |
0.000 |
| xy |
0.000 |
0.000 |
71.493 |
| Phonon mode at Γ point (THz) |
| 0.000 |
| 0.000 |
| 0.001 |
| 2.064 |
| 3.779 |
| 3.779 |
| 7.710 |
| 7.710 |
| 8.045 |
| 8.045 |
| 8.931 |
| 12.333 |
| Property |
Value |
| from where |
c2db-760 |
