Cr2I2S2

MatHub2d-1448-Cr2I2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.45
Free energy (eV) -29.572
Free energy / atom (eV) -4.929

Lattice Parameters (basic)

a, b, c (Å): 3.704 4.745 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.762 4.824 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cr2I2S2
Property Value
Band gap 0.45 eV
E-fermi -2.820 eV
Vacuum level 3.246 eV
VBM -3.059 eV
CBM -2.609 eV
Work function 6.066 eV
Direct gap No

Density of States (DOS)

Cr2I2S2



Electronic band structure with SOC (PBE+SOC)

Cr2I2S2
Property Value
Band gap 0.34 eV
E-fermi -2.753 eV
VBM -2.922 eV
CBM -2.579 eV
Free energy (eV) -29.870
Free energy / atom (eV) -4.978

Vacuum potential

Cr2I2S2
Property Value
Band gap 0.45 eV
E-fermi -2.820 eV
Vacuum level 3.246 eV
VBM -3.059 eV
CBM -2.609 eV
Work function 6.066 eV

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-90