Mo2O6

MatHub2d-1618-Mo2O6

Basic properties

Property Value
Space group (2, 'P-1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.45
Free energy (eV) -58.774
Free energy / atom (eV) -7.347

Lattice Parameters (basic)

a, b, c (Å): 2.660 5.384 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 2.675 5.362 30.000
α, β, γ (°): 90.000 90.000 90.068

Electronic band structure (PBE)

Mo2O6
Property Value
Band gap 1.45 eV
E-fermi -5.022 eV
Vacuum level 2.378 eV
VBM -5.436 eV
CBM -3.984 eV
Work function 7.400 eV
Direct gap No

Density of States (DOS)

Mo2O6



Electronic band structure with SOC (PBE+SOC)

Mo2O6
Property Value
Band gap 1.45 eV
E-fermi -5.193 eV
VBM -5.434 eV
CBM -3.982 eV
Free energy (eV) -58.961
Free energy / atom (eV) -7.370

Vacuum potential

Mo2O6
Property Value
Band gap 1.45 eV
E-fermi -5.022 eV
Vacuum level 2.378 eV
VBM -5.436 eV
CBM -3.984 eV
Work function 7.400 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.520 1.291 -0.000
yy 1.291 18.841 -0.000
xy -0.000 -0.000 0.851
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-1753