C2Cr3O2
MatHub2d-327-C2Cr3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-51.678 |
| Free energy / atom (eV) |
-7.383 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.889 | 2.889 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.988 | 2.988 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.930 eV |
| Vacuum level |
4.387 eV |
| VBM |
-2.930 eV |
| CBM |
-2.929 eV |
| Work function |
7.317 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.930 eV |
| Vacuum level |
4.387 eV |
| VBM |
-2.930 eV |
| CBM |
-2.929 eV |
| Work function |
7.317 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
152.914 |
7.765 |
0.000 |
| yy |
7.765 |
152.914 |
-0.000 |
| xy |
0.000 |
-0.000 |
72.574 |
| Phonon mode at Γ point (THz) |
| -3.557 |
| -3.557 |
| -1.841 |
| -1.841 |
| -0.012 |
| -0.004 |
| -0.004 |
| 4.101 |
| 6.985 |
| 7.152 |
| 7.152 |
| 8.661 |
| 8.661 |
| 11.066 |
| 12.030 |
| 12.092 |
| 12.092 |
| 14.534 |
| 14.822 |
| 14.822 |
| 15.064 |
| Property |
Value |
| from where |
c2db-1451 |
