Ir2O2
MatHub2d-814-Ir2O2
Property |
Value |
Space group |
(187, 'P-6m2') |
Crystal system |
hexagonal |
Magnetic |
No |
Band gap (PBE) (eV) |
0.15 |
Free energy (eV) |
-22.701 |
Free energy / atom (eV) |
-5.675 |
Lattice Parameters (basic)
a, b, c (Å): | 2.893 | 2.893 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 2.890 | 2.890 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
0.15 eV |
E-fermi |
-3.234 eV |
Vacuum level |
2.818 eV |
VBM |
-3.302 eV |
CBM |
-3.156 eV |
Work function |
6.051 eV |
Direct gap |
No |
Property |
Value |
Band gap |
0.10 eV |
E-fermi |
-3.247 eV |
VBM |
-3.296 eV |
CBM |
-3.193 eV |
Free energy (eV) |
-23.513 |
Free energy / atom (eV) |
-5.878 |
Property |
Value |
Band gap |
0.15 eV |
E-fermi |
-3.234 eV |
Vacuum level |
2.818 eV |
VBM |
-3.302 eV |
CBM |
-3.156 eV |
Work function |
6.051 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
213.640 |
135.103 |
0.000 |
yy |
135.103 |
213.640 |
-0.000 |
xy |
0.000 |
-0.000 |
39.269 |
Phonon mode at Γ point (THz) |
-0.914 |
-0.914 |
-0.001 |
-0.001 |
-0.001 |
5.041 |
16.084 |
16.084 |
16.157 |
16.157 |
18.913 |
18.949 |
Property |
Value |
from where |
c2db-1640 |