Cl2Cr2S2

MatHub2d-1306-Cl2Cr2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.85
Free energy (eV) -32.197
Free energy / atom (eV) -5.366

Lattice Parameters (basic)

a, b, c (Å): 3.445 4.774 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.493 4.849 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Cr2S2
Property Value
Band gap 0.85 eV
E-fermi -4.122 eV
Vacuum level 3.060 eV
VBM -4.425 eV
CBM -3.571 eV
Work function 7.182 eV
Direct gap No

Density of States (DOS)

Cl2Cr2S2



Electronic band structure with SOC (PBE+SOC)

Cl2Cr2S2
Property Value
Band gap 0.84 eV
E-fermi -4.135 eV
VBM -4.423 eV
CBM -3.584 eV
Free energy (eV) -32.226
Free energy / atom (eV) -5.371

Vacuum potential

Cl2Cr2S2
Property Value
Band gap 0.85 eV
E-fermi -4.122 eV
Vacuum level 3.060 eV
VBM -4.425 eV
CBM -3.571 eV
Work function 7.182 eV

Elastic constant

Cij (N/m) xx yy xy
xx -7.545 -88.987 0.000
yy -88.987 -126.120 0.000
xy 0.000 0.000 14.123
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-82