S6U2
MatHub2d-1694-S6U2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-55.858 |
| Free energy / atom (eV) |
-6.982 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.890 | 5.394 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.910 | 5.407 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.581 eV |
| Vacuum level |
3.583 eV |
| VBM |
-1.581 eV |
| CBM |
-1.580 eV |
| Work function |
5.164 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.581 eV |
| Vacuum level |
3.583 eV |
| VBM |
-1.581 eV |
| CBM |
-1.580 eV |
| Work function |
5.164 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
66.368 |
4.169 |
0.000 |
| yy |
4.169 |
77.163 |
-0.000 |
| xy |
0.000 |
-0.000 |
18.778 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.002 |
| 0.000 |
| 1.630 |
| 1.972 |
| 2.220 |
| 2.259 |
| 2.285 |
| 4.488 |
| 4.497 |
| 5.528 |
| 5.566 |
| 6.170 |
| 6.213 |
| 6.252 |
| 6.294 |
| 6.427 |
| 6.653 |
| 6.750 |
| 6.948 |
| 7.080 |
| 8.249 |
| 15.192 |
| 15.198 |
| Property |
Value |
| from where |
JVASP-6145 |
