Bi2Cl6

MatHub2d-110-Bi2Cl6

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.21
Free energy (eV) -26.347
Free energy / atom (eV) -3.293

Lattice Parameters (basic)

a, b, c (Å): 7.426 7.426 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.426 7.426 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Cl6
Property Value
Band gap 3.21 eV
E-fermi -6.142 eV
Vacuum level 1.427 eV
VBM -6.391 eV
CBM -3.186 eV
Work function 7.568 eV
Direct gap No

Density of States (DOS)

Bi2Cl6



Vacuum potential

Bi2Cl6
Property Value
Band gap 3.21 eV
E-fermi -6.142 eV
Vacuum level 1.427 eV
VBM -6.391 eV
CBM -3.186 eV
Work function 7.568 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.307 11.030 0.000
yy 11.030 18.307 -0.000
xy 0.000 -0.000 3.638
Phonon mode at Γ point (THz)
-1.485
-0.009
-0.009
-0.007
0.439
0.562
1.248
1.248
2.341
2.341
2.626
2.626
3.254
3.537
3.537
5.174
5.174
5.495
5.495
6.256
6.256
6.786
7.234
7.489

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 17.76 17.71 -2.26 -1.87 -11.72 -17.03
electron -6.08 -5.93 28.21 29.54

Other Properties

Property Value
from where c2db-1229