C1Mn2O2
MatHub2d-301-C1Mn2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-35.243 |
| Free energy / atom (eV) |
-7.049 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.924 | 2.924 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.969 | 2.969 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.447 eV |
| Vacuum level |
2.696 eV |
| VBM |
-4.448 eV |
| CBM |
-4.447 eV |
| Work function |
7.143 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.447 eV |
| Vacuum level |
2.696 eV |
| VBM |
-4.448 eV |
| CBM |
-4.447 eV |
| Work function |
7.143 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
106.965 |
33.133 |
0.000 |
| yy |
33.133 |
106.965 |
0.000 |
| xy |
0.000 |
0.000 |
36.916 |
| Phonon mode at Γ point (THz) |
| -6.488 |
| -6.488 |
| -4.896 |
| -4.896 |
| -0.017 |
| 0.007 |
| 0.007 |
| 3.968 |
| 7.628 |
| 7.628 |
| 11.633 |
| 11.633 |
| 13.007 |
| 13.664 |
| 16.682 |
| Property |
Value |
| from where |
c2db-1368 |
