Cr1O2
MatHub2d-554-Cr1O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-20.407 |
| Free energy / atom (eV) |
-6.802 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.635 | 2.635 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.642 | 2.642 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.376 eV |
| Vacuum level |
1.423 eV |
| VBM |
-5.391 eV |
| CBM |
-5.375 eV |
| Work function |
6.798 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.376 eV |
| Vacuum level |
1.423 eV |
| VBM |
-5.391 eV |
| CBM |
-5.375 eV |
| Work function |
6.798 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
209.385 |
67.982 |
0.000 |
| yy |
67.982 |
209.385 |
-0.000 |
| xy |
0.000 |
-0.000 |
70.702 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.002 |
| -0.002 |
| 13.347 |
| 13.347 |
| 17.069 |
| 17.069 |
| 21.647 |
| 22.998 |
| Property |
Value |
| from where |
c2db-464 |
