B1Sb1

MatHub2d-94-B1Sb1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.32
Free energy (eV) -9.167
Free energy / atom (eV) -4.583

Lattice Parameters (basic)

a, b, c (Å): 3.723 3.723 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.739 3.739 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

B1Sb1
Property Value
Band gap 0.32 eV
E-fermi -3.169 eV
Vacuum level 1.151 eV
VBM -3.330 eV
CBM -3.008 eV
Work function 4.320 eV
Direct gap Yes

Density of States (DOS)

B1Sb1



Electronic band structure with SOC (PBE+SOC)

B1Sb1
Property Value
Band gap 0.31 eV
E-fermi -3.183 eV
VBM -3.339 eV
CBM -3.027 eV
Free energy (eV) -9.221
Free energy / atom (eV) -4.610

Vacuum potential

B1Sb1
Property Value
Band gap 0.32 eV
E-fermi -3.169 eV
Vacuum level 1.151 eV
VBM -3.330 eV
CBM -3.008 eV
Work function 4.320 eV

Elastic constant

Cij (N/m) xx yy xy
xx 96.658 30.617 0.000
yy 30.617 96.658 -0.000
xy 0.000 -0.000 33.021
Phonon mode at Γ point (THz)
-0.000
-0.000
0.000
2.317
21.179
21.179

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 95.81 95.89 -2.70 -2.65 -3976.79 -4133.82
electron -1.26 -1.25 16112.95 16508.83

Phonon dispersion

B1Sb1

Other Properties

Property Value
from where c2db-681