Cr2O6

MatHub2d-1451-Cr2O6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 1.12
Free energy (eV) -52.312
Free energy / atom (eV) -6.539

Lattice Parameters (basic)

a, b, c (Å): 4.575 2.875 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.561 2.903 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cr2O6
Property Value
Band gap 1.12 eV
E-fermi -4.529 eV
Vacuum level 2.112 eV
VBM -4.833 eV
CBM -3.717 eV
Work function 6.641 eV
Direct gap No

Density of States (DOS)

Cr2O6



Electronic band structure with SOC (PBE+SOC)

Cr2O6
Property Value
Band gap 1.11 eV
E-fermi -4.580 eV
VBM -4.831 eV
CBM -3.717 eV
Free energy (eV) -52.334
Free energy / atom (eV) -6.542

Vacuum potential

Cr2O6
Property Value
Band gap 1.12 eV
E-fermi -4.529 eV
Vacuum level 2.112 eV
VBM -4.833 eV
CBM -3.717 eV
Work function 6.641 eV

Elastic constant

Cij (N/m) xx yy xy
xx -18.488 0.534 0.000
yy 0.534 45.792 0.000
xy 0.000 0.000 14.287
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-1728