Cl2O2Os2

MatHub2d-1374-Cl2O2Os2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.72
Free energy (eV) -32.890
Free energy / atom (eV) -5.482

Lattice Parameters (basic)

a, b, c (Å): 3.470 4.005 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.458 4.058 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2O2Os2
Property Value
Band gap 0.72 eV
E-fermi -2.740 eV
Vacuum level 2.118 eV
VBM -3.026 eV
CBM -2.305 eV
Work function 4.857 eV
Direct gap No

Density of States (DOS)

Cl2O2Os2



Electronic band structure with SOC (PBE+SOC)

Cl2O2Os2
Property Value
Band gap 1.04 eV
E-fermi -2.869 eV
VBM -3.103 eV
CBM -2.060 eV
Free energy (eV) -34.052
Free energy / atom (eV) -5.675

Vacuum potential

Cl2O2Os2
Property Value
Band gap 0.72 eV
E-fermi -2.740 eV
Vacuum level 2.118 eV
VBM -3.026 eV
CBM -2.305 eV
Work function 4.857 eV

Elastic constant

Cij (N/m) xx yy xy
xx 121.543 19.093 0.000
yy 19.093 133.820 0.000
xy 0.000 0.000 -22.550
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-270