Cl2Mo2S2

MatHub2d-1349-Cl2Mo2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 1.29
Free energy (eV) -33.401
Free energy / atom (eV) -5.567

Lattice Parameters (basic)

a, b, c (Å): 3.110 4.608 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.692 4.994 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Mo2S2
Property Value
Band gap 1.29 eV
E-fermi -3.020 eV
Vacuum level 2.467 eV
VBM -3.360 eV
CBM -2.067 eV
Work function 5.487 eV
Direct gap No

Density of States (DOS)

Cl2Mo2S2



Electronic band structure with SOC (PBE+SOC)

Cl2Mo2S2
Property Value
Band gap 1.29 eV
E-fermi -3.159 eV
VBM -3.375 eV
CBM -2.087 eV
Free energy (eV) -33.607
Free energy / atom (eV) -5.601

Vacuum potential

Cl2Mo2S2
Property Value
Band gap 1.29 eV
E-fermi -3.020 eV
Vacuum level 2.467 eV
VBM -3.360 eV
CBM -2.067 eV
Work function 5.487 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.508 14.980 0.000
yy 14.980 82.234 0.000
xy 0.000 0.000 1.907
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-226