Cl2Ir2Se2

MatHub2d-1342-Cl2Ir2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.36
Free energy (eV) -25.744
Free energy / atom (eV) -4.291

Lattice Parameters (basic)

a, b, c (Å): 3.656 4.933 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.644 4.922 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Ir2Se2
Property Value
Band gap 0.36 eV
E-fermi -3.536 eV
Vacuum level 2.366 eV
VBM -3.716 eV
CBM -3.355 eV
Work function 5.902 eV
Direct gap Yes

Density of States (DOS)

Cl2Ir2Se2



Electronic band structure with SOC (PBE+SOC)

Cl2Ir2Se2
Property Value
Band gap 0.56 eV
E-fermi -3.452 eV
VBM -3.745 eV
CBM -3.189 eV
Free energy (eV) -26.621
Free energy / atom (eV) -4.437

Vacuum potential

Cl2Ir2Se2
Property Value
Band gap 0.36 eV
E-fermi -3.536 eV
Vacuum level 2.366 eV
VBM -3.716 eV
CBM -3.355 eV
Work function 5.902 eV

Elastic constant

Cij (N/m) xx yy xy
xx 100.818 12.183 0.000
yy 12.183 142.484 0.000
xy 0.000 0.000 24.396
Phonon mode at Γ point (THz)
-0.003
-0.003
0.001
2.003
2.624
2.856
3.843
4.927
5.642
6.207
6.359
7.042
7.062
7.667
7.802
7.825
7.836
7.849

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-191