Mn1O2

MatHub2d-819-Mn1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.85
Free energy (eV) -21.144
Free energy / atom (eV) -7.048

Lattice Parameters (basic)

a, b, c (Å): 2.882 2.882 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.924 2.924 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mn1O2
Property Value
Band gap 1.85 eV
E-fermi -6.369 eV
Vacuum level 1.492 eV
VBM -6.767 eV
CBM -4.918 eV
Work function 7.861 eV
Direct gap No

Density of States (DOS)

Mn1O2



Vacuum potential

Mn1O2
Property Value
Band gap 1.85 eV
E-fermi -6.369 eV
Vacuum level 1.492 eV
VBM -6.767 eV
CBM -4.918 eV
Work function 7.861 eV

Elastic constant

Cij (N/m) xx yy xy
xx 69.300 21.027 -0.000
yy 21.027 69.300 0.000
xy -0.000 0.000 24.137
Phonon mode at Γ point (THz)
-6.985
-6.985
-0.018
0.053
0.053
8.681
8.681
13.494
13.873

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1876