Cl2Pb1

MatHub2d-431-Cl2Pb1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.07
Free energy (eV) -10.659
Free energy / atom (eV) -3.553

Lattice Parameters (basic)

a, b, c (Å): 4.392 4.392 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.392 4.392 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Pb1
Property Value
Band gap 3.07 eV
E-fermi -5.508 eV
Vacuum level 1.517 eV
VBM -5.799 eV
CBM -2.724 eV
Work function 7.024 eV
Direct gap No

Density of States (DOS)

Cl2Pb1



Electronic band structure with SOC (PBE+SOC)

Cl2Pb1
Property Value
Band gap 2.69 eV
E-fermi -5.517 eV
VBM -5.787 eV
CBM -3.100 eV
Free energy (eV) -10.985
Free energy / atom (eV) -3.662

Vacuum potential

Cl2Pb1
Property Value
Band gap 3.07 eV
E-fermi -5.508 eV
Vacuum level 1.517 eV
VBM -5.799 eV
CBM -2.724 eV
Work function 7.024 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.691 4.647 -0.000
yy 4.647 17.691 0.000
xy -0.000 0.000 6.522
Phonon mode at Γ point (THz)
-0.013
-0.013
0.001
2.177
2.177
4.341
4.341
4.898
5.238

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-913