O6Pb4

MatHub2d-1846-O6Pb4

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.79
Free energy (eV) -52.192
Free energy / atom (eV) -5.219

Lattice Parameters (basic)

a, b, c (Å): 4.776 4.776 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.814 4.814 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O6Pb4
Property Value
Band gap 1.79 eV
E-fermi -2.613 eV
Vacuum level 2.145 eV
VBM -2.877 eV
CBM -1.085 eV
Work function 4.759 eV
Direct gap No

Density of States (DOS)

O6Pb4



Electronic band structure with SOC (PBE+SOC)

O6Pb4
Property Value
Band gap 1.79 eV
E-fermi -2.687 eV
VBM -2.932 eV
CBM -1.144 eV
Free energy (eV) -53.635
Free energy / atom (eV) -5.363

Vacuum potential

O6Pb4
Property Value
Band gap 1.79 eV
E-fermi -2.613 eV
Vacuum level 2.145 eV
VBM -2.877 eV
CBM -1.085 eV
Work function 4.759 eV

Elastic constant

Cij (N/m) xx yy xy
xx 74.718 26.709 0.000
yy 26.709 74.718 -0.000
xy 0.000 -0.000 27.312
Phonon mode at Γ point (THz)
-0.024
-0.024
-0.003
1.173
1.173
1.531
1.531
2.380
3.165
3.213
3.213
3.265
3.265
4.199
4.199
4.464
4.845
4.845
5.751
5.751
9.864
9.979
9.979
10.690
10.690
10.962
15.284
16.593
17.412
18.798

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 72.89 72.19 -2.59 -2.62 -34.19 -33.04
electron -2.38 -2.48 178.01 161.82

Other Properties

Property Value
from where JVASP-28095