C2H2O2Sc3
MatHub2d-349-C2H2O2Sc3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-60.431 |
| Free energy / atom (eV) |
-6.715 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.350 | 3.350 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.411 | 3.411 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.472 eV |
| Vacuum level |
2.189 eV |
| VBM |
0.470 eV |
| CBM |
0.475 eV |
| Work function |
1.717 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.472 eV |
| Vacuum level |
2.189 eV |
| VBM |
0.470 eV |
| CBM |
0.475 eV |
| Work function |
1.717 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
174.963 |
33.533 |
0.000 |
| yy |
33.533 |
174.963 |
0.000 |
| xy |
0.000 |
0.000 |
70.715 |
| Phonon mode at Γ point (THz) |
| -0.010 |
| -0.010 |
| -0.002 |
| 3.064 |
| 3.064 |
| 4.186 |
| 5.161 |
| 5.161 |
| 5.744 |
| 5.744 |
| 6.123 |
| 6.123 |
| 9.049 |
| 9.393 |
| 9.393 |
| 9.650 |
| 9.650 |
| 11.994 |
| 11.994 |
| 12.105 |
| 12.105 |
| 12.243 |
| 12.552 |
| 15.776 |
| 16.464 |
| 111.414 |
| 111.431 |
| Property |
Value |
| from where |
c2db-1423 |
