Cl6Ir2

MatHub2d-484-Cl6Ir2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.64
Free energy (eV) -28.369
Free energy / atom (eV) -3.546

Lattice Parameters (basic)

a, b, c (Å): 6.130 6.130 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.116 6.116 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Ir2
Property Value
Band gap 2.64 eV
E-fermi -4.820 eV
Vacuum level 1.587 eV
VBM -5.073 eV
CBM -2.433 eV
Work function 6.407 eV
Direct gap Yes

Density of States (DOS)

Cl6Ir2



Electronic band structure with SOC (PBE+SOC)

Cl6Ir2
Property Value
Band gap 2.57 eV
E-fermi -4.703 eV
VBM -4.998 eV
CBM -2.431 eV
Free energy (eV) -29.332
Free energy / atom (eV) -3.666

Vacuum potential

Cl6Ir2
Property Value
Band gap 2.64 eV
E-fermi -4.820 eV
Vacuum level 1.587 eV
VBM -5.073 eV
CBM -2.433 eV
Work function 6.407 eV

Elastic constant

Cij (N/m) xx yy xy
xx 44.597 16.552 -0.000
yy 16.552 44.597 -0.000
xy -0.000 -0.000 14.022
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
3.573
3.620
3.759
3.759
4.717
4.717
4.941
4.941
5.036
8.249
8.249
8.474
8.504
8.504
8.616
8.617
8.617
9.006
9.006
9.290
9.594

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1147