O2Rh2

MatHub2d-909-O2Rh2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.27
Free energy (eV) -19.813
Free energy / atom (eV) -4.953

Lattice Parameters (basic)

a, b, c (Å): 2.896 2.896 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.872 2.872 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Rh2
Property Value
Band gap 0.27 eV
E-fermi -3.851 eV
Vacuum level 3.069 eV
VBM -3.992 eV
CBM -3.718 eV
Work function 6.921 eV
Direct gap No

Density of States (DOS)

O2Rh2



Electronic band structure with SOC (PBE+SOC)

O2Rh2
Property Value
Band gap 0.28 eV
E-fermi -3.853 eV
VBM -3.997 eV
CBM -3.720 eV
Free energy (eV) -20.132
Free energy / atom (eV) -5.033

Vacuum potential

O2Rh2
Property Value
Band gap 0.27 eV
E-fermi -3.851 eV
Vacuum level 3.069 eV
VBM -3.992 eV
CBM -3.718 eV
Work function 6.921 eV

Elastic constant

Cij (N/m) xx yy xy
xx 209.767 86.735 0.000
yy 86.735 209.767 0.000
xy 0.000 0.000 61.516
Phonon mode at Γ point (THz)
-1.339
-1.339
-0.006
-0.006
-0.001
5.609
16.019
16.019
16.095
16.095
19.224
19.252

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1682