C2H2Mn3O2
MatHub2d-345-C2H2Mn3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-58.493 |
| Free energy / atom (eV) |
-6.499 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.964 | 2.964 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.142 | 3.142 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.784 eV |
| Vacuum level |
2.407 eV |
| VBM |
0.784 eV |
| CBM |
0.784 eV |
| Work function |
1.623 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.784 eV |
| Vacuum level |
2.407 eV |
| VBM |
0.784 eV |
| CBM |
0.784 eV |
| Work function |
1.623 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-79.193 |
-119.166 |
0.000 |
| yy |
-119.166 |
-79.193 |
0.000 |
| xy |
0.000 |
0.000 |
19.987 |
| Phonon mode at Γ point (THz) |
| -8.640 |
| -8.640 |
| -8.588 |
| -8.588 |
| -5.138 |
| -2.786 |
| -2.786 |
| -1.879 |
| -1.879 |
| -0.026 |
| -0.026 |
| 0.045 |
| 1.576 |
| 4.613 |
| 5.998 |
| 6.503 |
| 6.503 |
| 6.590 |
| 6.590 |
| 11.368 |
| 11.411 |
| 11.411 |
| 11.487 |
| 11.487 |
| 11.915 |
| 110.553 |
| 110.591 |
| Property |
Value |
| from where |
c2db-1411 |
