O6W2

MatHub2d-1652-O6W2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.45
Free energy (eV) -64.092
Free energy / atom (eV) -8.011

Lattice Parameters (basic)

a, b, c (Å): 5.785 2.678 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.795 2.689 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O6W2
Property Value
Band gap 1.45 eV
E-fermi -5.684 eV
Vacuum level 1.857 eV
VBM -5.956 eV
CBM -4.502 eV
Work function 7.541 eV
Direct gap No

Density of States (DOS)

O6W2



Electronic band structure with SOC (PBE+SOC)

O6W2
Property Value
Band gap 1.45 eV
E-fermi -5.686 eV
VBM -5.959 eV
CBM -4.508 eV
Free energy (eV) -64.416
Free energy / atom (eV) -8.052

Vacuum potential

O6W2
Property Value
Band gap 1.45 eV
E-fermi -5.684 eV
Vacuum level 1.857 eV
VBM -5.956 eV
CBM -4.502 eV
Work function 7.541 eV

Elastic constant

Cij (N/m) xx yy xy
xx 59.594 19.919 -0.000
yy 19.919 36.253 -0.000
xy -0.000 -0.000 15.682
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-1809