I2Ir2S2

MatHub2d-1512-I2Ir2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.52
Free energy (eV) -25.492
Free energy / atom (eV) -4.249

Lattice Parameters (basic)

a, b, c (Å): 3.728 4.631 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.727 4.640 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2Ir2S2
Property Value
Band gap 0.52 eV
E-fermi -1.879 eV
Vacuum level 2.847 eV
VBM -2.089 eV
CBM -1.569 eV
Work function 4.726 eV
Direct gap No

Density of States (DOS)

I2Ir2S2



Electronic band structure with SOC (PBE+SOC)

I2Ir2S2
Property Value
Band gap 0.57 eV
E-fermi -1.796 eV
VBM -2.048 eV
CBM -1.478 eV
Free energy (eV) -26.551
Free energy / atom (eV) -4.425

Vacuum potential

I2Ir2S2
Property Value
Band gap 0.52 eV
E-fermi -1.879 eV
Vacuum level 2.847 eV
VBM -2.089 eV
CBM -1.569 eV
Work function 4.726 eV

Elastic constant

Cij (N/m) xx yy xy
xx 97.367 8.654 0.000
yy 8.654 162.841 0.000
xy 0.000 0.000 26.056
Phonon mode at Γ point (THz)
-0.003
-0.001
-0.001
1.088
1.624
2.573
3.206
4.411
4.586
4.643
4.671
5.428
8.306
9.993
10.171
10.431
11.332
11.901

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-194