Mo2O6

MatHub2d-1619-Mo2O6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -61.536
Free energy / atom (eV) -7.692

Lattice Parameters (basic)

a, b, c (Å): 3.894 3.697 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.901 3.715 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Mo2O6
Property Value
Band gap 1.76 eV
E-fermi -5.377 eV
Vacuum level 2.537 eV
VBM -5.809 eV
CBM -4.051 eV
Work function 7.914 eV
Direct gap No

Density of States (DOS)

Mo2O6



Electronic band structure with SOC (PBE+SOC)

Mo2O6
Property Value
Band gap 1.76 eV
E-fermi -5.570 eV
VBM -5.813 eV
CBM -4.056 eV
Free energy (eV) -61.721
Free energy / atom (eV) -7.715

Vacuum potential

Mo2O6
Property Value
Band gap 1.76 eV
E-fermi -5.377 eV
Vacuum level 2.537 eV
VBM -5.809 eV
CBM -4.051 eV
Work function 7.914 eV

Elastic constant

Cij (N/m) xx yy xy
xx 96.668 21.993 0.000
yy 21.993 152.621 0.000
xy 0.000 0.000 44.045
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-31368