B1Cl3

MatHub2d-90-B1Cl3

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.75
Free energy (eV) -16.107
Free energy / atom (eV) -4.027

Lattice Parameters (basic)

a, b, c (Å): 6.101 6.101 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.434 6.434 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

B1Cl3
Property Value
Band gap 4.75 eV
E-fermi -6.704 eV
Vacuum level 0.568 eV
VBM -6.947 eV
CBM -2.199 eV
Work function 7.272 eV
Direct gap No

Density of States (DOS)

B1Cl3



Electronic band structure with SOC (PBE+SOC)

B1Cl3
Property Value
Band gap 4.75 eV
E-fermi -6.726 eV
VBM -6.950 eV
CBM -2.205 eV
Free energy (eV) -16.111
Free energy / atom (eV) -4.028

Vacuum potential

B1Cl3
Property Value
Band gap 4.75 eV
E-fermi -6.704 eV
Vacuum level 0.568 eV
VBM -6.947 eV
CBM -2.199 eV
Work function 7.272 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.536 0.562 0.000
yy 0.562 1.536 0.000
xy 0.000 0.000 0.487
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.002
0.264
0.264
0.451
7.375
7.375
13.329
13.766
27.409
27.409

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5905