C1H2Mn2O2
MatHub2d-286-C1H2Mn2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-44.439 |
| Free energy / atom (eV) |
-6.348 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.015 | 3.015 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.187 | 3.187 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.252 eV |
| Vacuum level |
1.954 eV |
| VBM |
-0.253 eV |
| CBM |
-0.238 eV |
| Work function |
2.205 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.252 eV |
| Vacuum level |
1.954 eV |
| VBM |
-0.253 eV |
| CBM |
-0.238 eV |
| Work function |
2.205 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-141.700 |
-169.446 |
0.000 |
| yy |
-169.446 |
-141.700 |
0.000 |
| xy |
0.000 |
0.000 |
13.873 |
| Phonon mode at Γ point (THz) |
| -7.132 |
| -7.132 |
| -4.294 |
| -4.294 |
| -3.314 |
| 0.015 |
| 0.032 |
| 0.032 |
| 1.077 |
| 4.007 |
| 4.007 |
| 7.755 |
| 7.755 |
| 10.562 |
| 11.926 |
| 13.135 |
| 13.135 |
| 13.213 |
| 13.213 |
| 110.294 |
| 110.341 |
| Property |
Value |
| from where |
c2db-1367 |
