Pb2Te6

MatHub2d-1664-Pb2Te6

Basic properties

Property Value
Space group (4, 'P2_1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.45
Free energy (eV) -26.565
Free energy / atom (eV) -3.321

Lattice Parameters (basic)

a, b, c (Å): 6.383 4.796 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.397 4.813 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2Te6
Property Value
Band gap 0.45 eV
E-fermi -1.619 eV
Vacuum level 3.062 eV
VBM -1.841 eV
CBM -1.392 eV
Work function 4.682 eV
Direct gap No

Density of States (DOS)

Pb2Te6



Electronic band structure with SOC (PBE+SOC)

Pb2Te6
Property Value
Band gap 0.32 eV
E-fermi -1.675 eV
VBM -1.837 eV
CBM -1.515 eV
Free energy (eV) -28.182
Free energy / atom (eV) -3.523

Vacuum potential

Pb2Te6
Property Value
Band gap 0.45 eV
E-fermi -1.619 eV
Vacuum level 3.062 eV
VBM -1.841 eV
CBM -1.392 eV
Work function 4.682 eV

Elastic constant

Cij (N/m) xx yy xy
xx 46.830 3.145 -0.000
yy 3.145 10.888 -0.000
xy -0.000 -0.000 2.571
Phonon mode at Γ point (THz)
-0.009
-0.008
-0.007
0.509
0.844
0.886
1.102
1.125
1.329
1.517
1.614
1.895
2.125
2.178
2.577
2.716
2.719
2.887
2.956
2.974
3.946
3.976
4.750
4.819

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1773