C2Mn3O2
MatHub2d-360-C2Mn3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-49.376 |
| Free energy / atom (eV) |
-7.054 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.882 | 2.882 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.021 | 3.021 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.055 eV |
| Vacuum level |
4.019 eV |
| VBM |
-3.055 eV |
| CBM |
-3.053 eV |
| Work function |
7.073 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.055 eV |
| Vacuum level |
4.019 eV |
| VBM |
-3.055 eV |
| CBM |
-3.053 eV |
| Work function |
7.073 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
138.937 |
46.656 |
0.000 |
| yy |
46.656 |
138.937 |
-0.000 |
| xy |
0.000 |
-0.000 |
46.141 |
| Phonon mode at Γ point (THz) |
| -5.405 |
| -5.405 |
| -5.315 |
| -5.315 |
| -0.015 |
| 0.012 |
| 0.012 |
| 1.716 |
| 1.716 |
| 3.387 |
| 5.304 |
| 5.304 |
| 5.463 |
| 10.803 |
| 10.803 |
| 11.004 |
| 11.445 |
| 11.445 |
| 11.973 |
| 13.303 |
| 14.693 |
| Property |
Value |
| from where |
c2db-1455 |
