Bi2I6

MatHub2d-116-Bi2I6

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.39
Free energy (eV) -20.099
Free energy / atom (eV) -2.512

Lattice Parameters (basic)

a, b, c (Å): 8.088 8.088 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 8.088 8.088 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2I6
Property Value
Band gap 2.39 eV
E-fermi -4.388 eV
Vacuum level 1.734 eV
VBM -4.705 eV
CBM -2.317 eV
Work function 6.122 eV
Direct gap Yes

Density of States (DOS)

Bi2I6



Electronic band structure with SOC (PBE+SOC)

Bi2I6
Property Value
Band gap 1.39 eV
E-fermi -4.163 eV
VBM -4.443 eV
CBM -3.058 eV
Free energy (eV) -22.228
Free energy / atom (eV) -2.779

Vacuum potential

Bi2I6
Property Value
Band gap 2.39 eV
E-fermi -4.388 eV
Vacuum level 1.734 eV
VBM -4.705 eV
CBM -2.317 eV
Work function 6.122 eV

Elastic constant

Cij (N/m) xx yy xy
xx 5.878 -1.105 -0.000
yy -1.105 5.878 -0.000
xy -0.000 -0.000 3.491
Phonon mode at Γ point (THz)
-0.547
-0.006
-0.006
0.002
0.446
0.658
0.658
0.721
1.472
1.472
1.789
1.789
2.145
2.276
2.276
2.287
2.287
2.547
2.547
3.122
3.184
3.379
3.379
4.338

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1230