C1Cr2O2
MatHub2d-272-C1Cr2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-36.645 |
| Free energy / atom (eV) |
-7.329 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.916 | 2.916 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.930 | 2.930 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.047 eV |
| Vacuum level |
3.118 eV |
| VBM |
-4.047 eV |
| CBM |
-4.046 eV |
| Work function |
7.164 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.047 eV |
| Vacuum level |
3.118 eV |
| VBM |
-4.047 eV |
| CBM |
-4.046 eV |
| Work function |
7.164 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
127.850 |
40.376 |
-0.000 |
| yy |
40.376 |
127.850 |
-0.000 |
| xy |
-0.000 |
-0.000 |
43.737 |
| Phonon mode at Γ point (THz) |
| -4.728 |
| -4.728 |
| -4.024 |
| -4.024 |
| -0.001 |
| 0.012 |
| 0.012 |
| 3.732 |
| 9.551 |
| 9.551 |
| 11.115 |
| 11.115 |
| 13.750 |
| 13.818 |
| 16.869 |
| Property |
Value |
| from where |
c2db-1358 |
