S6Sb4

MatHub2d-1690-S6Sb4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.21
Free energy (eV) -43.606
Free energy / atom (eV) -4.361

Lattice Parameters (basic)

a, b, c (Å): 10.749 3.860 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 11.002 3.861 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

S6Sb4
Property Value
Band gap 1.21 eV
E-fermi -3.174 eV
Vacuum level 2.018 eV
VBM -3.434 eV
CBM -2.225 eV
Work function 5.192 eV
Direct gap No

Density of States (DOS)

S6Sb4



Electronic band structure with SOC (PBE+SOC)

S6Sb4
Property Value
Band gap 1.17 eV
E-fermi -3.164 eV
VBM -3.442 eV
CBM -2.268 eV
Free energy (eV) -43.807
Free energy / atom (eV) -4.381

Vacuum potential

S6Sb4
Property Value
Band gap 1.21 eV
E-fermi -3.174 eV
Vacuum level 2.018 eV
VBM -3.434 eV
CBM -2.225 eV
Work function 5.192 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.740 6.910 0.000
yy 6.910 45.585 0.000
xy 0.000 0.000 14.724
Phonon mode at Γ point (THz)
-0.111
-0.042
-0.039
1.264
1.414
1.506
1.551
1.886
1.992
2.122
3.109
3.424
3.487
3.506
4.332
4.998
5.172
5.727
5.814
5.954
6.502
6.603
6.740
7.683
7.708
8.129
8.884
9.343
9.534
10.379

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6523