Ni1S2

MatHub2d-877-Ni1S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.39
Free energy (eV) -11.349
Free energy / atom (eV) -3.783

Lattice Parameters (basic)

a, b, c (Å): 3.354 3.354 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.311 3.311 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ni1S2
Property Value
Band gap 0.39 eV
E-fermi -3.454 eV
Vacuum level 1.931 eV
VBM -3.649 eV
CBM -3.261 eV
Work function 5.385 eV
Direct gap No

Density of States (DOS)

Ni1S2



Electronic band structure with SOC (PBE+SOC)

Ni1S2
Property Value
Band gap 0.34 eV
E-fermi -3.430 eV
VBM -3.599 eV
CBM -3.258 eV
Free energy (eV) -11.360
Free energy / atom (eV) -3.787

Vacuum potential

Ni1S2
Property Value
Band gap 0.39 eV
E-fermi -3.454 eV
Vacuum level 1.931 eV
VBM -3.649 eV
CBM -3.261 eV
Work function 5.385 eV

Elastic constant

Cij (N/m) xx yy xy
xx 84.560 24.659 0.000
yy 24.659 84.560 -0.000
xy 0.000 -0.000 29.951
Phonon mode at Γ point (THz)
-0.008
-0.007
-0.007
8.051
8.051
9.578
10.834
10.834
11.292

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-547