C2Cr3H2O2
MatHub2d-326-C2Cr3H2O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-59.646 |
| Free energy / atom (eV) |
-6.627 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.011 | 3.011 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.076 | 3.076 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.954 eV |
| Vacuum level |
2.659 eV |
| VBM |
0.946 eV |
| CBM |
0.957 eV |
| Work function |
1.705 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.954 eV |
| Vacuum level |
2.659 eV |
| VBM |
0.946 eV |
| CBM |
0.957 eV |
| Work function |
1.705 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-1458.178 |
-1529.917 |
-0.000 |
| yy |
-1529.917 |
-1458.178 |
-0.000 |
| xy |
-0.000 |
-0.000 |
35.870 |
| Phonon mode at Γ point (THz) |
| -3.231 |
| -3.231 |
| -2.955 |
| -2.955 |
| -0.018 |
| 0.004 |
| 0.004 |
| 1.081 |
| 2.661 |
| 2.661 |
| 2.673 |
| 2.673 |
| 3.813 |
| 8.398 |
| 8.837 |
| 10.572 |
| 10.572 |
| 10.674 |
| 10.674 |
| 11.343 |
| 11.343 |
| 11.863 |
| 11.863 |
| 12.940 |
| 14.291 |
| 110.639 |
| 110.711 |
| Property |
Value |
| from where |
c2db-1407 |
