Br6Ir2

MatHub2d-225-Br6Ir2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.28
Free energy (eV) -25.467
Free energy / atom (eV) -3.183

Lattice Parameters (basic)

a, b, c (Å): 6.471 6.471 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.445 6.445 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Ir2
Property Value
Band gap 2.28 eV
E-fermi -4.403 eV
Vacuum level 1.523 eV
VBM -4.648 eV
CBM -2.370 eV
Work function 5.926 eV
Direct gap Yes

Density of States (DOS)

Br6Ir2



Electronic band structure with SOC (PBE+SOC)

Br6Ir2
Property Value
Band gap 2.23 eV
E-fermi -4.285 eV
VBM -4.584 eV
CBM -2.359 eV
Free energy (eV) -26.495
Free energy / atom (eV) -3.312

Vacuum potential

Br6Ir2
Property Value
Band gap 2.28 eV
E-fermi -4.403 eV
Vacuum level 1.523 eV
VBM -4.648 eV
CBM -2.370 eV
Work function 5.926 eV

Elastic constant

Cij (N/m) xx yy xy
xx 39.238 14.032 0.000
yy 14.032 39.238 -0.000
xy 0.000 -0.000 12.603
Phonon mode at Γ point (THz)
-0.003
0.001
0.002
2.266
2.266
2.328
2.865
3.030
3.030
3.164
3.959
3.959
5.241
5.241
5.286
5.286
5.848
6.031
6.091
6.091
6.114
6.431
6.444
6.444

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1146