C2H2O2Y3
MatHub2d-355-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): | 3.551 | 3.551 | 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 |
0.107 eV |
| Vacuum level |
1.718 eV |
| VBM |
0.106 eV |
| CBM |
0.107 eV |
| Work function |
1.611 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.107 eV |
| Vacuum level |
1.718 eV |
| VBM |
0.106 eV |
| CBM |
0.107 eV |
| Work function |
1.611 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
152.792 |
58.140 |
0.000 |
| yy |
58.140 |
152.792 |
0.000 |
| xy |
0.000 |
0.000 |
47.326 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| -0.005 |
| 1.487 |
| 1.487 |
| 3.360 |
| 3.598 |
| 3.598 |
| 4.995 |
| 5.643 |
| 5.643 |
| 6.352 |
| 6.352 |
| 7.241 |
| 7.241 |
| 9.867 |
| 9.867 |
| 10.943 |
| 10.943 |
| 11.046 |
| 11.104 |
| 11.140 |
| 11.140 |
| 14.402 |
| 16.385 |
| 112.008 |
| 112.042 |
| Property |
Value |
| from where |
c2db-1445 |
