Ir2O2
MatHub2d-1801-Ir2O2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.587 |
| Free energy / atom (eV) |
-4.647 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.689 | 3.689 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.628 | 3.628 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.517 eV |
| Vacuum level |
2.043 eV |
| VBM |
-4.520 eV |
| CBM |
-4.516 eV |
| Work function |
6.559 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.517 eV |
| Vacuum level |
2.043 eV |
| VBM |
-4.520 eV |
| CBM |
-4.516 eV |
| Work function |
6.559 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
90.820 |
145.693 |
0.000 |
| yy |
145.693 |
90.820 |
0.000 |
| xy |
0.000 |
0.000 |
69.031 |
| Phonon mode at Γ point (THz) |
| -10.701 |
| -10.701 |
| -9.717 |
| -9.717 |
| -3.571 |
| 0.000 |
| 0.003 |
| 0.003 |
| 1.463 |
| 1.463 |
| 11.170 |
| 13.445 |
| Property |
Value |
| from where |
c2db-758 |
