I2S2Sb2

MatHub2d-1569-I2S2Sb2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.88
Free energy (eV) -21.255
Free energy / atom (eV) -3.542

Lattice Parameters (basic)

a, b, c (Å): 10.396 4.143 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 10.826 4.164 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2S2Sb2
Property Value
Band gap 1.88 eV
E-fermi -4.190 eV
Vacuum level 1.276 eV
VBM -4.469 eV
CBM -2.587 eV
Work function 5.466 eV
Direct gap No

Density of States (DOS)

I2S2Sb2



Electronic band structure with SOC (PBE+SOC)

I2S2Sb2
Property Value
Band gap 1.64 eV
E-fermi -4.120 eV
VBM -4.353 eV
CBM -2.713 eV
Free energy (eV) -21.639
Free energy / atom (eV) -3.606

Vacuum potential

I2S2Sb2
Property Value
Band gap 1.88 eV
E-fermi -4.190 eV
Vacuum level 1.276 eV
VBM -4.469 eV
CBM -2.587 eV
Work function 5.466 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.425 0.947 -0.000
yy 0.947 20.386 0.000
xy -0.000 0.000 2.121
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6730