Cl2Rh2Se2

MatHub2d-1397-Cl2Rh2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic
Band gap (PBE) (eV) 0.13
Free energy (eV) -22.707
Free energy / atom (eV) -3.784

Lattice Parameters (basic)

a, b, c (Å): 3.616 4.952 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.600 4.938 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Rh2Se2
Property Value
Band gap 0.13 eV
E-fermi -3.914 eV
Vacuum level 2.438 eV
VBM -3.986 eV
CBM -3.854 eV
Work function 6.351 eV
Direct gap No

Density of States (DOS)

Cl2Rh2Se2



Electronic band structure with SOC (PBE+SOC)

Cl2Rh2Se2
Property Value
Band gap 0.14 eV
E-fermi -3.899 eV
VBM -3.976 eV
CBM -3.834 eV
Free energy (eV) -23.073
Free energy / atom (eV) -3.846

Vacuum potential

Cl2Rh2Se2
Property Value
Band gap 0.13 eV
E-fermi -3.914 eV
Vacuum level 2.438 eV
VBM -3.986 eV
CBM -3.854 eV
Work function 6.351 eV

Elastic constant

Cij (N/m) xx yy xy
xx 83.186 11.895 0.000
yy 11.895 115.982 0.000
xy 0.000 0.000 18.862
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-319