I2Ir2Se2

MatHub2d-1513-I2Ir2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.24
Free energy (eV) -23.978
Free energy / atom (eV) -3.996

Lattice Parameters (basic)

a, b, c (Å): 3.851 4.919 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.843 4.913 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2Ir2Se2
Property Value
Band gap 0.24 eV
E-fermi -2.227 eV
Vacuum level 2.669 eV
VBM -2.345 eV
CBM -2.101 eV
Work function 4.897 eV
Direct gap No

Density of States (DOS)

I2Ir2Se2



Electronic band structure with SOC (PBE+SOC)

I2Ir2Se2
Property Value
Band gap 0.32 eV
E-fermi -2.159 eV
VBM -2.320 eV
CBM -1.999 eV
Free energy (eV) -25.070
Free energy / atom (eV) -4.178

Vacuum potential

I2Ir2Se2
Property Value
Band gap 0.24 eV
E-fermi -2.227 eV
Vacuum level 2.669 eV
VBM -2.345 eV
CBM -2.101 eV
Work function 4.897 eV

Elastic constant

Cij (N/m) xx yy xy
xx 94.682 9.715 0.000
yy 9.715 133.373 0.000
xy 0.000 0.000 22.449
Phonon mode at Γ point (THz)
-0.001
-0.000
0.001
1.059
1.549
2.157
2.908
4.058
4.150
4.181
4.437
4.910
5.542
6.515
6.628
6.965
7.043
7.413

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-195