Ga2Ni1S4

MatHub2d-615-Ga2Ni1S4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.32
Free energy (eV) -29.846
Free energy / atom (eV) -4.264

Lattice Parameters (basic)

a, b, c (Å): 3.638 3.638 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.642 3.642 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2Ni1S4
Property Value
Band gap 1.32 eV
E-fermi -0.960 eV
Vacuum level 3.731 eV
VBM -1.191 eV
CBM 0.125 eV
Work function 4.691 eV
Direct gap No

Density of States (DOS)

Ga2Ni1S4



Electronic band structure with SOC (PBE+SOC)

Ga2Ni1S4
Property Value
Band gap 1.32 eV
E-fermi -0.938 eV
VBM -1.194 eV
CBM 0.122 eV
Free energy (eV) -29.872
Free energy / atom (eV) -4.267

Vacuum potential

Ga2Ni1S4
Property Value
Band gap 1.32 eV
E-fermi -0.960 eV
Vacuum level 3.731 eV
VBM -1.191 eV
CBM 0.125 eV
Work function 4.691 eV

Elastic constant

Cij (N/m) xx yy xy
xx 119.478 44.094 0.000
yy 44.094 119.478 -0.000
xy 0.000 -0.000 37.692
Phonon mode at Γ point (THz)
-0.038
-0.038
-0.018
0.460
0.460
1.246
1.246
3.101
3.259
4.665
4.665
6.840
6.840
8.586
8.586
8.611
8.611
8.681
9.125
12.272
13.193

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where sz.tsinghua-75