I2Sn1

MatHub2d-728-I2Sn1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.14
Free energy (eV) -8.218
Free energy / atom (eV) -2.739

Lattice Parameters (basic)

a, b, c (Å): 4.420 4.420 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.397 4.397 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Sn1
Property Value
Band gap 2.14 eV
E-fermi -3.579 eV
Vacuum level 2.145 eV
VBM -3.863 eV
CBM -1.728 eV
Work function 5.725 eV
Direct gap No

Density of States (DOS)

I2Sn1



Electronic band structure with SOC (PBE+SOC)

I2Sn1
Property Value
Band gap 1.95 eV
E-fermi -3.389 eV
VBM -3.672 eV
CBM -1.727 eV
Free energy (eV) -8.539
Free energy / atom (eV) -2.846

Vacuum potential

I2Sn1
Property Value
Band gap 2.14 eV
E-fermi -3.579 eV
Vacuum level 2.145 eV
VBM -3.863 eV
CBM -1.728 eV
Work function 5.725 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.671 10.588 -0.000
yy 10.588 15.671 -0.000
xy -0.000 -0.000 2.541
Phonon mode at Γ point (THz)
-0.009
-0.001
-0.001
1.532
1.532
2.078
2.078
2.965
4.562

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1061