I2S2Sb2

MatHub2d-1570-I2S2Sb2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.35
Free energy (eV) -20.700
Free energy / atom (eV) -3.450

Lattice Parameters (basic)

a, b, c (Å): 3.797 6.126 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.815 6.134 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2S2Sb2
Property Value
Band gap 0.35 eV
E-fermi -2.975 eV
Vacuum level 2.661 eV
VBM -3.150 eV
CBM -2.802 eV
Work function 5.637 eV
Direct gap No

Density of States (DOS)

I2S2Sb2



Electronic band structure with SOC (PBE+SOC)

I2S2Sb2
Property Value
Band gap 0.29 eV
E-fermi -2.957 eV
VBM -3.103 eV
CBM -2.816 eV
Free energy (eV) -21.096
Free energy / atom (eV) -3.516

Vacuum potential

I2S2Sb2
Property Value
Band gap 0.35 eV
E-fermi -2.975 eV
Vacuum level 2.661 eV
VBM -3.150 eV
CBM -2.802 eV
Work function 5.637 eV

Elastic constant

Cij (N/m) xx yy xy
xx 53.967 -2.241 0.000
yy -2.241 55.462 0.000
xy 0.000 0.000 5.782
Phonon mode at Γ point (THz)
-0.731
-0.628
-0.120
-0.034
0.309
0.905
0.997
1.222
1.242
1.368
1.433
2.207
3.242
3.261
6.487
6.628
9.892
9.908

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6724