Ir2S2

MatHub2d-815-Ir2S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.44
Free energy (eV) -20.693
Free energy / atom (eV) -5.173

Lattice Parameters (basic)

a, b, c (Å): 3.236 3.236 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.221 3.221 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ir2S2
Property Value
Band gap 0.44 eV
E-fermi -1.847 eV
Vacuum level 3.014 eV
VBM -2.074 eV
CBM -1.639 eV
Work function 4.860 eV
Direct gap No

Density of States (DOS)

Ir2S2



Electronic band structure with SOC (PBE+SOC)

Ir2S2
Property Value
Band gap 0.47 eV
E-fermi -1.876 eV
VBM -2.092 eV
CBM -1.624 eV
Free energy (eV) -21.410
Free energy / atom (eV) -5.352

Vacuum potential

Ir2S2
Property Value
Band gap 0.44 eV
E-fermi -1.847 eV
Vacuum level 3.014 eV
VBM -2.074 eV
CBM -1.639 eV
Work function 4.860 eV

Elastic constant

Cij (N/m) xx yy xy
xx 126.885 57.329 0.000
yy 57.329 126.885 -0.000
xy 0.000 -0.000 34.778
Phonon mode at Γ point (THz)
-1.083
-1.083
-0.005
-0.002
-0.002
4.437
10.959
10.959
11.051
11.051
12.696
12.865

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 137.25 137.45 4.45 3.29 -20.50 -37.61
electron -6.88 -3.53 28.81 109.89

Other Properties

Property Value
from where c2db-1641