Cl2F2Pb2

MatHub2d-1755-Cl2F2Pb2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.52
Free energy (eV) -25.073
Free energy / atom (eV) -4.179

Lattice Parameters (basic)

a, b, c (Å): 4.002 4.002 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.034 4.034 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2F2Pb2
Property Value
Band gap 3.52 eV
E-fermi -4.555 eV
Vacuum level 2.538 eV
VBM -4.826 eV
CBM -1.305 eV
Work function 7.093 eV
Direct gap No

Density of States (DOS)

Cl2F2Pb2



Electronic band structure with SOC (PBE+SOC)

Cl2F2Pb2
Property Value
Band gap 3.28 eV
E-fermi -4.556 eV
VBM -4.825 eV
CBM -1.544 eV
Free energy (eV) -25.663
Free energy / atom (eV) -4.277

Vacuum potential

Cl2F2Pb2
Property Value
Band gap 3.52 eV
E-fermi -4.555 eV
Vacuum level 2.538 eV
VBM -4.826 eV
CBM -1.305 eV
Work function 7.093 eV

Elastic constant

Cij (N/m) xx yy xy
xx 53.694 17.599 -0.000
yy 17.599 53.694 -0.000
xy -0.000 -0.000 19.288
Phonon mode at Γ point (THz)
-0.048
-0.048
-0.007
1.087
1.087
1.537
1.537
2.272
2.272
2.728
4.174
4.384
4.661
4.661
6.286
7.439
7.439
10.277

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8894