Al2Si2Te6

MatHub2d-41-Al2Si2Te6

Basic properties

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

Electronic band structure (PBE)

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

Density of States (DOS)

Al2Si2Te6



Electronic band structure with SOC (PBE+SOC)

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

Vacuum potential

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

Elastic constant

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

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6313