Bi2Cl6

MatHub2d-111-Bi2Cl6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.37
Free energy (eV) -26.732
Free energy / atom (eV) -3.341

Lattice Parameters (basic)

a, b, c (Å): 7.147 7.147 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.145 7.145 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Cl6
Property Value
Band gap 3.37 eV
E-fermi -6.025 eV
Vacuum level 1.498 eV
VBM -6.284 eV
CBM -2.912 eV
Work function 7.523 eV
Direct gap No

Density of States (DOS)

Bi2Cl6



Electronic band structure with SOC (PBE+SOC)

Bi2Cl6
Property Value
Band gap 2.69 eV
E-fermi -6.039 eV
VBM -6.269 eV
CBM -3.583 eV
Free energy (eV) -27.750
Free energy / atom (eV) -3.469

Vacuum potential

Bi2Cl6
Property Value
Band gap 3.37 eV
E-fermi -6.025 eV
Vacuum level 1.498 eV
VBM -6.284 eV
CBM -2.912 eV
Work function 7.523 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.936 7.020 -0.000
yy 7.020 11.936 -0.000
xy -0.000 -0.000 2.458
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.005
1.234
1.234
1.378
1.378
1.657
1.959
2.231
2.231
2.476
2.476
3.437
3.437
5.197
5.197
5.763
5.763
6.214
6.214
6.672
7.076
7.123

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1109