Cl2O2Rh2

MatHub2d-1378-Cl2O2Rh2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.01
Free energy (eV) -26.867
Free energy / atom (eV) -4.478

Lattice Parameters (basic)

a, b, c (Å): 3.305 4.053 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.270 4.046 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2O2Rh2
Property Value
Band gap 1.01 eV
E-fermi -3.329 eV
Vacuum level 2.460 eV
VBM -3.746 eV
CBM -2.731 eV
Work function 5.789 eV
Direct gap No

Density of States (DOS)

Cl2O2Rh2



Electronic band structure with SOC (PBE+SOC)

Cl2O2Rh2
Property Value
Band gap 1.04 eV
E-fermi -3.450 eV
VBM -3.755 eV
CBM -2.720 eV
Free energy (eV) -27.221
Free energy / atom (eV) -4.537

Vacuum potential

Cl2O2Rh2
Property Value
Band gap 1.01 eV
E-fermi -3.329 eV
Vacuum level 2.460 eV
VBM -3.746 eV
CBM -2.731 eV
Work function 5.789 eV

Elastic constant

Cij (N/m) xx yy xy
xx 100.960 13.263 0.000
yy 13.263 195.089 0.000
xy 0.000 0.000 22.619
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-318