C1H2O2Ti2
MatHub2d-291-C1H2O2Ti2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-44.705 |
| Free energy / atom (eV) |
-6.386 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.072 | 3.072 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.123 | 3.123 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.474 eV |
| Vacuum level |
2.343 eV |
| VBM |
0.474 eV |
| CBM |
0.475 eV |
| Work function |
1.869 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.474 eV |
| Vacuum level |
2.343 eV |
| VBM |
0.474 eV |
| CBM |
0.475 eV |
| Work function |
1.869 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
174.662 |
34.692 |
-0.000 |
| yy |
34.692 |
174.662 |
-0.000 |
| xy |
-0.000 |
-0.000 |
69.985 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.015 |
| -0.007 |
| 5.387 |
| 5.387 |
| 7.926 |
| 7.926 |
| 8.032 |
| 8.063 |
| 8.063 |
| 13.850 |
| 13.985 |
| 13.985 |
| 14.052 |
| 14.052 |
| 14.683 |
| 18.072 |
| 18.628 |
| 18.628 |
| 108.343 |
| 108.386 |
| Property |
Value |
| from where |
c2db-1390 |
