Br2Ir2S2

MatHub2d-1205-Br2Ir2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.66
Free energy (eV) -26.491
Free energy / atom (eV) -4.415

Lattice Parameters (basic)

a, b, c (Å): 3.614 4.634 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.607 4.641 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ir2S2
Property Value
Band gap 0.66 eV
E-fermi -2.853 eV
Vacuum level 2.447 eV
VBM -3.114 eV
CBM -2.457 eV
Work function 5.300 eV
Direct gap No

Density of States (DOS)

Br2Ir2S2



Electronic band structure with SOC (PBE+SOC)

Br2Ir2S2
Property Value
Band gap 0.76 eV
E-fermi -2.885 eV
VBM -3.110 eV
CBM -2.348 eV
Free energy (eV) -27.359
Free energy / atom (eV) -4.560

Vacuum potential

Br2Ir2S2
Property Value
Band gap 0.66 eV
E-fermi -2.853 eV
Vacuum level 2.447 eV
VBM -3.114 eV
CBM -2.457 eV
Work function 5.300 eV

Elastic constant

Cij (N/m) xx yy xy
xx 102.774 10.175 0.000
yy 10.175 167.942 0.000
xy 0.000 0.000 28.187
Phonon mode at Γ point (THz)
-0.004
-0.001
-0.001
1.448
2.049
3.028
3.881
4.884
5.220
5.283
5.741
6.159
8.292
10.700
10.814
10.992
11.426
12.478

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-186