C2H2O2Sc3
MatHub2d-348-C2H2O2Sc3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-60.433 |
| Free energy / atom (eV) |
-6.715 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.353 | 3.353 | 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 |
0.458 eV |
| Vacuum level |
1.872 eV |
| VBM |
0.457 eV |
| CBM |
0.458 eV |
| Work function |
1.415 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.458 eV |
| Vacuum level |
1.872 eV |
| VBM |
0.457 eV |
| CBM |
0.458 eV |
| Work function |
1.415 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
176.296 |
34.584 |
0.000 |
| yy |
34.584 |
176.296 |
0.000 |
| xy |
0.000 |
0.000 |
70.856 |
| Phonon mode at Γ point (THz) |
| -0.013 |
| -0.013 |
| -0.009 |
| 3.081 |
| 3.081 |
| 4.230 |
| 5.170 |
| 5.170 |
| 5.748 |
| 5.748 |
| 6.136 |
| 6.136 |
| 9.072 |
| 9.408 |
| 9.408 |
| 9.669 |
| 9.669 |
| 12.018 |
| 12.018 |
| 12.125 |
| 12.125 |
| 12.262 |
| 12.565 |
| 15.770 |
| 16.450 |
| 111.383 |
| 111.396 |
| Property |
Value |
| from where |
c2db-1424 |
