Cl2Rh2S2

MatHub2d-1396-Cl2Rh2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.50
Free energy (eV) -24.255
Free energy / atom (eV) -4.042

Lattice Parameters (basic)

a, b, c (Å): 3.514 4.675 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.498 4.667 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Rh2S2
Property Value
Band gap 0.50 eV
E-fermi -3.741 eV
Vacuum level 2.631 eV
VBM -3.957 eV
CBM -3.455 eV
Work function 6.372 eV
Direct gap Yes

Density of States (DOS)

Cl2Rh2S2



Electronic band structure with SOC (PBE+SOC)

Cl2Rh2S2
Property Value
Band gap 0.53 eV
E-fermi -3.695 eV
VBM -3.964 eV
CBM -3.437 eV
Free energy (eV) -24.585
Free energy / atom (eV) -4.097

Vacuum potential

Cl2Rh2S2
Property Value
Band gap 0.50 eV
E-fermi -3.741 eV
Vacuum level 2.631 eV
VBM -3.957 eV
CBM -3.455 eV
Work function 6.372 eV

Elastic constant

Cij (N/m) xx yy xy
xx 92.013 11.435 0.000
yy 11.435 137.900 0.000
xy 0.000 0.000 23.276
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-324