Pb2S6

MatHub2d-1662-Pb2S6

Basic properties

Property Value
Space group (4, 'P2_1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.30
Free energy (eV) -32.963
Free energy / atom (eV) -4.120

Lattice Parameters (basic)

a, b, c (Å): 5.692 4.730 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.689 4.729 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2S6
Property Value
Band gap 1.30 eV
E-fermi -2.590 eV
Vacuum level 2.383 eV
VBM -2.896 eV
CBM -1.597 eV
Work function 4.972 eV
Direct gap No

Density of States (DOS)

Pb2S6



Electronic band structure with SOC (PBE+SOC)

Pb2S6
Property Value
Band gap 1.13 eV
E-fermi -2.594 eV
VBM -2.887 eV
CBM -1.759 eV
Free energy (eV) -33.797
Free energy / atom (eV) -4.225

Vacuum potential

Pb2S6
Property Value
Band gap 1.30 eV
E-fermi -2.590 eV
Vacuum level 2.383 eV
VBM -2.896 eV
CBM -1.597 eV
Work function 4.972 eV

Elastic constant

Cij (N/m) xx yy xy
xx 14.934 3.746 0.000
yy 3.746 10.816 0.000
xy 0.000 0.000 2.263
Phonon mode at Γ point (THz)
-0.015
-0.007
-0.004
0.829
1.050
1.465
2.125
2.158
2.614
2.682
3.499
3.640
4.139
4.379
5.363
5.486
5.857
6.261
7.080
7.840
11.603
11.994
14.637
14.654

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1771