O2Sc2
MatHub2d-1837-O2Sc2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-28.861 |
| Free energy / atom (eV) |
-7.215 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.175 | 4.175 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.282 | 4.282 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.670 eV |
| Vacuum level |
0.860 eV |
| VBM |
-1.672 eV |
| CBM |
-1.664 eV |
| Work function |
2.530 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.670 eV |
| Vacuum level |
0.860 eV |
| VBM |
-1.672 eV |
| CBM |
-1.664 eV |
| Work function |
2.530 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
91.793 |
44.286 |
0.000 |
| yy |
44.286 |
91.793 |
0.000 |
| xy |
0.000 |
0.000 |
27.854 |
| Phonon mode at Γ point (THz) |
| -0.012 |
| -0.012 |
| -0.007 |
| 1.031 |
| 1.972 |
| 5.836 |
| 8.461 |
| 8.461 |
| 14.040 |
| 14.040 |
| 14.201 |
| 14.201 |
| Property |
Value |
| from where |
c2db-810 |
