Bi2Pb1Se4

MatHub2d-118-Bi2Pb1Se4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.93
Free energy (eV) -28.414
Free energy / atom (eV) -4.059

Lattice Parameters (basic)

a, b, c (Å): 4.221 4.221 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.236 4.236 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Pb1Se4
Property Value
Band gap 0.93 eV
E-fermi -1.357 eV
Vacuum level 4.346 eV
VBM -1.578 eV
CBM -0.651 eV
Work function 5.704 eV
Direct gap No

Density of States (DOS)

Bi2Pb1Se4



Vacuum potential

Bi2Pb1Se4
Property Value
Band gap 0.93 eV
E-fermi -1.357 eV
Vacuum level 4.346 eV
VBM -1.578 eV
CBM -0.651 eV
Work function 5.704 eV

Elastic constant

Cij (N/m) xx yy xy
xx 85.014 21.892 -0.000
yy 21.892 85.014 0.000
xy -0.000 0.000 31.561
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.006
0.818
0.818
1.323
1.376
1.376
1.974
1.974
2.482
2.910
2.910
3.854
3.854
3.863
3.863
4.394
4.510
4.983
5.068

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28127