Ni1O2

MatHub2d-875-Ni1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.69
Free energy (eV) -14.646
Free energy / atom (eV) -4.882

Lattice Parameters (basic)

a, b, c (Å): 2.813 2.813 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.799 2.799 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ni1O2
Property Value
Band gap 1.69 eV
E-fermi -6.780 eV
Vacuum level 1.491 eV
VBM -7.063 eV
CBM -5.371 eV
Work function 8.271 eV
Direct gap No

Density of States (DOS)

Ni1O2



Vacuum potential

Ni1O2
Property Value
Band gap 1.69 eV
E-fermi -6.780 eV
Vacuum level 1.491 eV
VBM -7.063 eV
CBM -5.371 eV
Work function 8.271 eV

Elastic constant

Cij (N/m) xx yy xy
xx 146.680 34.993 0.000
yy 34.993 146.680 -0.000
xy 0.000 -0.000 55.844
Phonon mode at Γ point (THz)
-0.007
-0.007
0.001
14.810
14.810
16.907
17.277
17.277
19.435

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-45