Fe1Ga2S4

MatHub2d-588-Fe1Ga2S4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.89
Free energy (eV) -31.377
Free energy / atom (eV) -4.482

Lattice Parameters (basic)

a, b, c (Å): 3.606 3.606 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.618 3.618 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Fe1Ga2S4
Property Value
Band gap 1.89 eV
E-fermi -1.351 eV
Vacuum level 3.700 eV
VBM -1.618 eV
CBM 0.276 eV
Work function 5.050 eV
Direct gap No

Density of States (DOS)

Fe1Ga2S4



Electronic band structure with SOC (PBE+SOC)

Fe1Ga2S4
Property Value
Band gap 1.09 eV
E-fermi -0.603 eV
VBM -0.875 eV
CBM 0.216 eV
Free energy (eV) -32.436
Free energy / atom (eV) -4.634

Vacuum potential

Fe1Ga2S4
Property Value
Band gap 1.89 eV
E-fermi -1.351 eV
Vacuum level 3.700 eV
VBM -1.618 eV
CBM 0.276 eV
Work function 5.050 eV

Elastic constant

Cij (N/m) xx yy xy
xx 152.788 40.997 -0.000
yy 40.997 152.788 0.000
xy -0.000 0.000 55.896
Phonon mode at Γ point (THz)
-0.017
-0.017
-0.012
1.107
1.107
1.749
1.749
3.281
5.159
6.753
6.753
8.520
8.520
8.773
8.773
8.845
9.252
9.323
9.323
12.069
13.348

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 151.69 150.35 -3.37 -5.74 -49.76 -16.99
electron -10.46 -10.23 98.77 102.40

Other Properties

Property Value
from where sz.tsinghua-17