Al2Si2Te6
MatHub2d-41-Al2Si2Te6
Property |
Value |
Space group |
(162, 'P-31m') |
Crystal system |
hexagonal |
Magnetic |
No |
Band gap (PBE) (eV) |
1.34 |
Free energy (eV) |
-39.847 |
Free energy / atom (eV) |
-3.985 |
Lattice Parameters (basic)
a, b, c (Å): | 6.917 | 6.917 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 6.913 | 6.913 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
1.34 eV |
E-fermi |
-2.666 eV |
Vacuum level |
2.368 eV |
VBM |
-2.933 eV |
CBM |
-1.593 eV |
Work function |
5.035 eV |
Direct gap |
No |
Property |
Value |
Band gap |
1.13 eV |
E-fermi |
-2.491 eV |
VBM |
-2.729 eV |
CBM |
-1.597 eV |
Free energy (eV) |
-40.433 |
Free energy / atom (eV) |
-4.043 |
Property |
Value |
Band gap |
1.34 eV |
E-fermi |
-2.666 eV |
Vacuum level |
2.368 eV |
VBM |
-2.933 eV |
CBM |
-1.593 eV |
Work function |
5.035 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
64.608 |
17.168 |
-0.000 |
yy |
17.168 |
64.608 |
0.000 |
xy |
-0.000 |
0.000 |
23.720 |
Phonon mode at Γ point (THz) |
-0.001 |
-0.001 |
0.001 |
1.897 |
1.897 |
1.930 |
2.367 |
2.367 |
2.524 |
2.677 |
2.677 |
2.951 |
3.013 |
3.013 |
3.282 |
3.282 |
3.295 |
4.256 |
5.861 |
5.922 |
5.922 |
5.961 |
6.457 |
6.457 |
9.310 |
10.434 |
10.434 |
10.510 |
10.510 |
14.561 |
Property |
Value |
from where |
JVASP-6313 |