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
Al2Si2Te6
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
Al2Si2Te6



Al2Si2Te6
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
Al2Si2Te6
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
Seebeck
p-type
n-type



Sigma
p-type
n-type
Property Value
from where JVASP-6313