C2H2O2Ti3
MatHub2d-351-C2H2O2Ti3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-60.115 |
| Free energy / atom (eV) |
-6.679 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.087 | 3.087 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.131 | 3.131 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.617 eV |
| Vacuum level |
3.392 eV |
| VBM |
1.611 eV |
| CBM |
1.617 eV |
| Work function |
1.775 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.617 eV |
| Vacuum level |
3.392 eV |
| VBM |
1.611 eV |
| CBM |
1.617 eV |
| Work function |
1.775 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
290.328 |
58.512 |
0.000 |
| yy |
58.512 |
290.328 |
-0.000 |
| xy |
0.000 |
-0.000 |
115.908 |
| Phonon mode at Γ point (THz) |
| -0.014 |
| -0.014 |
| -0.007 |
| 3.613 |
| 3.613 |
| 5.472 |
| 6.817 |
| 6.817 |
| 7.607 |
| 7.607 |
| 7.647 |
| 7.647 |
| 9.637 |
| 13.836 |
| 13.836 |
| 13.851 |
| 13.851 |
| 14.275 |
| 14.377 |
| 16.102 |
| 17.035 |
| 17.035 |
| 18.737 |
| 19.165 |
| 19.165 |
| 109.215 |
| 109.335 |
| Property |
Value |
| from where |
c2db-1432 |
