C2H2O2Ta3
MatHub2d-350-C2H2O2Ta3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-72.490 |
| Free energy / atom (eV) |
-8.054 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.131 | 3.131 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.143 | 3.143 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.123 eV |
| Vacuum level |
3.151 eV |
| VBM |
1.122 eV |
| CBM |
1.125 eV |
| Work function |
2.028 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.123 eV |
| Vacuum level |
3.151 eV |
| VBM |
1.122 eV |
| CBM |
1.125 eV |
| Work function |
2.028 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
227.461 |
-5.228 |
-0.000 |
| yy |
-5.228 |
227.461 |
-0.000 |
| xy |
-0.000 |
-0.000 |
116.345 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.011 |
| -0.005 |
| 1.700 |
| 1.700 |
| 3.185 |
| 3.273 |
| 3.273 |
| 4.517 |
| 5.292 |
| 5.292 |
| 5.509 |
| 5.509 |
| 11.727 |
| 11.954 |
| 13.598 |
| 16.151 |
| 16.151 |
| 16.245 |
| 16.245 |
| 16.914 |
| 16.914 |
| 18.191 |
| 18.924 |
| 18.924 |
| 101.428 |
| 101.674 |
| Property |
Value |
| from where |
c2db-1428 |
