Bi2Pb2Se5

MatHub2d-120-Bi2Pb2Se5

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.80
Free energy (eV) -36.593
Free energy / atom (eV) -4.066

Lattice Parameters (basic)

a, b, c (Å): 4.252 4.252 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.271 4.271 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Pb2Se5
Property Value
Band gap 0.80 eV
E-fermi -0.023 eV
Vacuum level 3.179 eV
VBM -0.241 eV
CBM 0.560 eV
Work function 3.202 eV
Direct gap No

Density of States (DOS)

Bi2Pb2Se5



Electronic band structure with SOC (PBE+SOC)

Bi2Pb2Se5
Property Value
Band gap 0.41 eV
E-fermi -0.015 eV
VBM -0.221 eV
CBM 0.191 eV
Free energy (eV) -38.764
Free energy / atom (eV) -4.307

Vacuum potential

Bi2Pb2Se5
Property Value
Band gap 0.80 eV
E-fermi -0.023 eV
Vacuum level 3.179 eV
VBM -0.241 eV
CBM 0.560 eV
Work function 3.202 eV

Elastic constant

Cij (N/m) xx yy xy
xx 102.749 28.478 -0.000
yy 28.478 102.749 0.000
xy -0.000 0.000 37.135
Phonon mode at Γ point (THz)
-0.017
-0.017
-0.001
0.586
0.586
1.000
1.096
1.096
1.442
1.442
1.799
1.799
1.913
2.550
2.550
2.692
3.196
3.196
3.846
3.846
3.847
3.847
4.324
4.380
4.452
4.912
4.933

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28080