I2Rh2S2

MatHub2d-1565-I2Rh2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.29
Free energy (eV) -22.237
Free energy / atom (eV) -3.706

Lattice Parameters (basic)

a, b, c (Å): 3.715 4.661 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.706 4.660 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2Rh2S2
Property Value
Band gap 0.29 eV
E-fermi -2.250 eV
Vacuum level 2.950 eV
VBM -2.397 eV
CBM -2.103 eV
Work function 5.200 eV
Direct gap No

Density of States (DOS)

I2Rh2S2



Electronic band structure with SOC (PBE+SOC)

I2Rh2S2
Property Value
Band gap 0.30 eV
E-fermi -2.201 eV
VBM -2.349 eV
CBM -2.053 eV
Free energy (eV) -22.833
Free energy / atom (eV) -3.806

Vacuum potential

I2Rh2S2
Property Value
Band gap 0.29 eV
E-fermi -2.250 eV
Vacuum level 2.950 eV
VBM -2.397 eV
CBM -2.103 eV
Work function 5.200 eV

Elastic constant

Cij (N/m) xx yy xy
xx 78.166 8.815 0.000
yy 8.815 130.362 0.000
xy 0.000 0.000 19.784
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 81.44 137.14 1.87 -3.86 -29.08 -144.65
electron 2.22 -4.11 122.74 258.20

Other Properties

Property Value
from where c2db-322