Mn2O4

MatHub2d-1609-Mn2O4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 2.06
Free energy (eV) -42.242
Free energy / atom (eV) -7.040

Lattice Parameters (basic)

a, b, c (Å): 4.636 2.816 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.004 2.876 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Mn2O4
Property Value
Band gap 2.06 eV
E-fermi -6.426 eV
Vacuum level 1.511 eV
VBM -6.785 eV
CBM -4.727 eV
Work function 7.938 eV
Direct gap No

Density of States (DOS)

Mn2O4



Electronic band structure with SOC (PBE+SOC)

Mn2O4
Property Value
Band gap 2.06 eV
E-fermi -6.449 eV
VBM -6.801 eV
CBM -4.740 eV
Free energy (eV) -42.270
Free energy / atom (eV) -7.045

Vacuum potential

Mn2O4
Property Value
Band gap 2.06 eV
E-fermi -6.426 eV
Vacuum level 1.511 eV
VBM -6.785 eV
CBM -4.727 eV
Work function 7.938 eV

Elastic constant

Cij (N/m) xx yy xy
xx -16.403 -64.212 0.000
yy -64.212 -44.917 0.000
xy 0.000 0.000 13.442
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-1877