B1I3

MatHub2d-91-B1I3

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.71
Free energy (eV) -11.486
Free energy / atom (eV) -2.872

Lattice Parameters (basic)

a, b, c (Å): 7.034 7.034 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.443 7.443 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

B1I3
Property Value
Band gap 2.71 eV
E-fermi -5.184 eV
Vacuum level 0.778 eV
VBM -5.402 eV
CBM -2.694 eV
Work function 5.962 eV
Direct gap No

Density of States (DOS)

B1I3



Electronic band structure with SOC (PBE+SOC)

B1I3
Property Value
Band gap 2.63 eV
E-fermi -5.060 eV
VBM -5.308 eV
CBM -2.675 eV
Free energy (eV) -11.890
Free energy / atom (eV) -2.972

Vacuum potential

B1I3
Property Value
Band gap 2.71 eV
E-fermi -5.184 eV
Vacuum level 0.778 eV
VBM -5.402 eV
CBM -2.694 eV
Work function 5.962 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.433 0.585 0.000
yy 0.585 1.433 -0.000
xy 0.000 -0.000 0.424
Phonon mode at Γ point (THz)
-0.263
-0.001
-0.001
0.002
0.302
0.302
2.967
2.967
5.626
9.325
20.302
20.302

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 1.22 1.25 -0.92 -0.86 -7.87 -9.33
electron 0.40 0.48 61.28 43.84

Other Properties

Property Value
from where JVASP-6106