Cl2Ir2S2

MatHub2d-1341-Cl2Ir2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.68
Free energy (eV) -27.496
Free energy / atom (eV) -4.583

Lattice Parameters (basic)

a, b, c (Å): 3.548 4.641 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.541 4.645 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Ir2S2
Property Value
Band gap 0.68 eV
E-fermi -3.294 eV
Vacuum level 2.515 eV
VBM -3.513 eV
CBM -2.832 eV
Work function 5.810 eV
Direct gap No

Density of States (DOS)

Cl2Ir2S2



Electronic band structure with SOC (PBE+SOC)

Cl2Ir2S2
Property Value
Band gap 0.83 eV
E-fermi -3.294 eV
VBM -3.555 eV
CBM -2.730 eV
Free energy (eV) -28.333
Free energy / atom (eV) -4.722

Vacuum potential

Cl2Ir2S2
Property Value
Band gap 0.68 eV
E-fermi -3.294 eV
Vacuum level 2.515 eV
VBM -3.513 eV
CBM -2.832 eV
Work function 5.810 eV

Elastic constant

Cij (N/m) xx yy xy
xx 112.962 11.483 0.000
yy 11.483 170.096 0.000
xy 0.000 0.000 29.177
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.001
2.189
3.087
3.399
4.606
5.353
7.266
7.393
8.127
8.187
8.291
11.126
11.192
11.282
11.458
12.692

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-190