C2H2O2Y3
MatHub2d-354-C2H2O2Y3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-64.176 |
| Free energy / atom (eV) |
-7.131 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.547 | 3.547 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.544 | 3.544 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.106 eV |
| Vacuum level |
1.746 eV |
| VBM |
0.105 eV |
| CBM |
0.108 eV |
| Work function |
1.640 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.106 eV |
| Vacuum level |
1.746 eV |
| VBM |
0.105 eV |
| CBM |
0.108 eV |
| Work function |
1.640 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
153.507 |
59.158 |
-0.000 |
| yy |
59.158 |
153.507 |
0.000 |
| xy |
-0.000 |
0.000 |
47.174 |
| Phonon mode at Γ point (THz) |
| -0.010 |
| -0.010 |
| -0.003 |
| 1.485 |
| 1.485 |
| 3.372 |
| 3.588 |
| 3.588 |
| 4.979 |
| 5.647 |
| 5.647 |
| 6.338 |
| 6.338 |
| 7.237 |
| 7.237 |
| 9.859 |
| 9.859 |
| 10.906 |
| 10.906 |
| 11.046 |
| 11.107 |
| 11.115 |
| 11.115 |
| 14.394 |
| 16.384 |
| 112.037 |
| 112.072 |
| Property |
Value |
| from where |
c2db-1446 |
