I2Pb1

MatHub2d-712-I2Pb1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.34
Free energy (eV) -8.583
Free energy / atom (eV) -2.861

Lattice Parameters (basic)

a, b, c (Å): 4.567 4.567 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.852 4.852 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Pb1
Property Value
Band gap 2.34 eV
E-fermi -4.517 eV
Vacuum level 1.775 eV
VBM -4.745 eV
CBM -2.409 eV
Work function 6.292 eV
Direct gap No

Density of States (DOS)

I2Pb1



Electronic band structure with SOC (PBE+SOC)

I2Pb1
Property Value
Band gap 1.75 eV
E-fermi -4.393 eV
VBM -4.626 eV
CBM -2.875 eV
Free energy (eV) -9.239
Free energy / atom (eV) -3.080

Vacuum potential

I2Pb1
Property Value
Band gap 2.34 eV
E-fermi -4.517 eV
Vacuum level 1.775 eV
VBM -4.745 eV
CBM -2.409 eV
Work function 6.292 eV

Elastic constant

Cij (N/m) xx yy xy
xx 12.691 2.462 0.000
yy 2.462 12.691 0.000
xy 0.000 0.000 5.115
Phonon mode at Γ point (THz)
-0.015
-0.015
-0.007
1.317
1.317
2.070
2.070
2.330
3.090

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5995