Br2Cr2S2

MatHub2d-1172-Br2Cr2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.75
Free energy (eV) -30.940
Free energy / atom (eV) -5.157

Lattice Parameters (basic)

a, b, c (Å): 3.544 4.761 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.596 4.836 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Cr2S2
Property Value
Band gap 0.75 eV
E-fermi -3.785 eV
Vacuum level 2.909 eV
VBM -4.083 eV
CBM -3.336 eV
Work function 6.695 eV
Direct gap No

Density of States (DOS)

Br2Cr2S2



Electronic band structure with SOC (PBE+SOC)

Br2Cr2S2
Property Value
Band gap 0.72 eV
E-fermi -3.841 eV
VBM -4.049 eV
CBM -3.334 eV
Free energy (eV) -31.021
Free energy / atom (eV) -5.170

Vacuum potential

Br2Cr2S2
Property Value
Band gap 0.75 eV
E-fermi -3.785 eV
Vacuum level 2.909 eV
VBM -4.083 eV
CBM -3.336 eV
Work function 6.695 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.677 -39.889 0.000
yy -39.889 -41.512 0.000
xy 0.000 0.000 10.112
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-74