As2Sn6
MatHub2d-61-As2Sn6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-27.622 |
| Free energy / atom (eV) |
-3.453 |
Lattice Parameters (basic)
| a, b, c (Å): | 9.467 | 9.467 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 9.410 | 9.410 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.355 eV |
| Vacuum level |
1.062 eV |
| VBM |
-3.355 eV |
| CBM |
-3.354 eV |
| Work function |
4.417 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.355 eV |
| Vacuum level |
1.062 eV |
| VBM |
-3.355 eV |
| CBM |
-3.354 eV |
| Work function |
4.417 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
16.517 |
29.950 |
0.000 |
| yy |
29.950 |
16.517 |
-0.000 |
| xy |
0.000 |
-0.000 |
-6.717 |
| Phonon mode at Γ point (THz) |
| -2.688 |
| -2.052 |
| -1.435 |
| -1.435 |
| -1.064 |
| -1.064 |
| -0.707 |
| -0.005 |
| -0.005 |
| 0.020 |
| 0.670 |
| 0.670 |
| 0.953 |
| 3.817 |
| 3.817 |
| 3.867 |
| 4.091 |
| 4.221 |
| 4.221 |
| 5.181 |
| 6.048 |
| 6.048 |
| 6.182 |
| 6.182 |
| Property |
Value |
| from where |
c2db-731 |
