Cl2Pb1

MatHub2d-432-Cl2Pb1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.51
Free energy (eV) -10.374
Free energy / atom (eV) -3.458

Lattice Parameters (basic)

a, b, c (Å): 4.180 4.180 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.180 4.180 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Pb1
Property Value
Band gap 3.51 eV
E-fermi -5.720 eV
Vacuum level 1.742 eV
VBM -5.974 eV
CBM -2.460 eV
Work function 7.461 eV
Direct gap No

Density of States (DOS)

Cl2Pb1



Electronic band structure with SOC (PBE+SOC)

Cl2Pb1
Property Value
Band gap 3.14 eV
E-fermi -5.650 eV
VBM -5.937 eV
CBM -2.802 eV
Free energy (eV) -10.710
Free energy / atom (eV) -3.570

Vacuum potential

Cl2Pb1
Property Value
Band gap 3.51 eV
E-fermi -5.720 eV
Vacuum level 1.742 eV
VBM -5.974 eV
CBM -2.460 eV
Work function 7.461 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.334 14.972 0.000
yy 14.972 19.334 0.000
xy 0.000 0.000 2.181
Phonon mode at Γ point (THz)
-0.010
-0.010
-0.001
2.757
2.757
2.922
2.922
5.931
6.124

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1037