Bi2Pb1Te4

MatHub2d-119-Bi2Pb1Te4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.02
Free energy (eV) -25.871
Free energy / atom (eV) -3.696

Lattice Parameters (basic)

a, b, c (Å): 4.466 4.466 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.479 4.479 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Pb1Te4
Property Value
Band gap 1.02 eV
E-fermi -0.222 eV
Vacuum level 4.735 eV
VBM -0.481 eV
CBM 0.536 eV
Work function 4.957 eV
Direct gap No

Density of States (DOS)

Bi2Pb1Te4



Electronic band structure with SOC (PBE+SOC)

Bi2Pb1Te4
Property Value
Band gap 0.35 eV
E-fermi -0.200 eV
VBM -0.376 eV
CBM -0.030 eV
Free energy (eV) -28.083
Free energy / atom (eV) -4.012

Vacuum potential

Bi2Pb1Te4
Property Value
Band gap 1.02 eV
E-fermi -0.222 eV
Vacuum level 4.735 eV
VBM -0.481 eV
CBM 0.536 eV
Work function 4.957 eV

Elastic constant

Cij (N/m) xx yy xy
xx 71.023 17.515 -0.000
yy 17.515 71.023 0.000
xy -0.000 0.000 26.754
Phonon mode at Γ point (THz)
-0.010
-0.010
-0.005
0.766
0.766
1.085
1.363
1.363
1.705
1.705
2.116
2.454
2.454
2.986
2.986
3.024
3.024
3.235
3.491
4.046
4.110

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 75.91 72.88 -2.50 -2.45 -55.58 -55.53
electron -6.38 -6.60 156.92 140.72

Other Properties

Property Value
from where JVASP-28130