Br2Ir2O2

MatHub2d-1204-Br2Ir2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.96
Free energy (eV) -27.934
Free energy / atom (eV) -4.656

Lattice Parameters (basic)

a, b, c (Å): 3.457 4.066 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.422 4.089 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ir2O2
Property Value
Band gap 0.96 eV
E-fermi -2.501 eV
Vacuum level 2.240 eV
VBM -2.778 eV
CBM -1.822 eV
Work function 4.741 eV
Direct gap No

Density of States (DOS)

Br2Ir2O2



Electronic band structure with SOC (PBE+SOC)

Br2Ir2O2
Property Value
Band gap 1.12 eV
E-fermi -2.550 eV
VBM -2.835 eV
CBM -1.719 eV
Free energy (eV) -29.008
Free energy / atom (eV) -4.835

Vacuum potential

Br2Ir2O2
Property Value
Band gap 0.96 eV
E-fermi -2.501 eV
Vacuum level 2.240 eV
VBM -2.778 eV
CBM -1.822 eV
Work function 4.741 eV

Elastic constant

Cij (N/m) xx yy xy
xx 88.009 10.830 0.000
yy 10.830 217.726 0.000
xy 0.000 0.000 13.804
Phonon mode at Γ point (THz)
-0.014
-0.005
-0.002
1.410
2.208
3.110
3.954
5.264
6.350
6.445
6.511
6.708
12.702
13.592
14.068
14.459
15.202
15.694

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-185