Cl2Er2O2

MatHub2d-1312-Cl2Er2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 5.32
Free energy (eV) -41.173
Free energy / atom (eV) -6.862

Lattice Parameters (basic)

a, b, c (Å): 3.716 4.129 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.731 4.159 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Er2O2
Property Value
Band gap 5.32 eV
E-fermi -5.717 eV
Vacuum level 2.150 eV
VBM -6.044 eV
CBM -0.721 eV
Work function 7.867 eV
Direct gap Yes

Density of States (DOS)

Cl2Er2O2



Electronic band structure with SOC (PBE+SOC)

Cl2Er2O2
Property Value
Band gap 5.30 eV
E-fermi -5.820 eV
VBM -6.045 eV
CBM -0.743 eV
Free energy (eV) -41.734
Free energy / atom (eV) -6.956

Vacuum potential

Cl2Er2O2
Property Value
Band gap 5.32 eV
E-fermi -5.717 eV
Vacuum level 2.150 eV
VBM -6.044 eV
CBM -0.721 eV
Work function 7.867 eV

Elastic constant

Cij (N/m) xx yy xy
xx 104.386 24.236 0.000
yy 24.236 87.265 0.000
xy 0.000 0.000 39.697
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13529