I2Pb1

MatHub2d-713-I2Pb1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.66
Free energy (eV) -8.379
Free energy / atom (eV) -2.793

Lattice Parameters (basic)

a, b, c (Å): 4.502 4.502 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.503 4.503 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Pb1
Property Value
Band gap 2.66 eV
E-fermi -4.166 eV
Vacuum level 2.093 eV
VBM -4.405 eV
CBM -1.744 eV
Work function 6.259 eV
Direct gap No

Density of States (DOS)

I2Pb1



Electronic band structure with SOC (PBE+SOC)

I2Pb1
Property Value
Band gap 2.03 eV
E-fermi -3.861 eV
VBM -4.159 eV
CBM -2.131 eV
Free energy (eV) -9.055
Free energy / atom (eV) -3.018

Vacuum potential

I2Pb1
Property Value
Band gap 2.66 eV
E-fermi -4.166 eV
Vacuum level 2.093 eV
VBM -4.405 eV
CBM -1.744 eV
Work function 6.259 eV

Elastic constant

Cij (N/m) xx yy xy
xx 16.151 9.278 0.000
yy 9.278 16.151 0.000
xy 0.000 0.000 3.436
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.002
1.446
1.446
1.907
1.907
2.885
3.663

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1038