Sb2Sn1Te4

MatHub2d-1044-Sb2Sn1Te4

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.03
Free energy (eV) -25.099
Free energy / atom (eV) -3.586

Lattice Parameters (basic)

a, b, c (Å): 4.366 4.366 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.308 4.308 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Sb2Sn1Te4
Property Value
Band gap 0.03 eV
E-fermi 0.520 eV
Vacuum level 5.957 eV
VBM 0.519 eV
CBM 0.553 eV
Work function 5.437 eV
Direct gap No

Density of States (DOS)

Sb2Sn1Te4



Vacuum potential

Sb2Sn1Te4
Property Value
Band gap 0.03 eV
E-fermi 0.520 eV
Vacuum level 5.957 eV
VBM 0.519 eV
CBM 0.553 eV
Work function 5.437 eV

Elastic constant

Cij (N/m) xx yy xy
xx 54.592 19.442 -0.000
yy 19.442 54.592 -0.000
xy -0.000 -0.000 17.575
Phonon mode at Γ point (THz)
-0.005
-0.004
-0.004
0.845
0.845
1.142
1.266
1.266
1.781
2.510
2.510
2.856
2.856
2.939
2.939
3.158
3.687
3.687
4.077
4.709
4.944

Other Properties

Property Value
from where JVASP-8960