I6Y2

MatHub2d-787-I6Y2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.14
Free energy (eV) -33.541
Free energy / atom (eV) -4.193

Lattice Parameters (basic)

a, b, c (Å): 7.512 7.512 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.734 7.734 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Y2
Property Value
Band gap 3.14 eV
E-fermi -4.634 eV
Vacuum level 1.697 eV
VBM -4.908 eV
CBM -1.764 eV
Work function 6.331 eV
Direct gap No

Density of States (DOS)

I6Y2



Vacuum potential

I6Y2
Property Value
Band gap 3.14 eV
E-fermi -4.634 eV
Vacuum level 1.697 eV
VBM -4.908 eV
CBM -1.764 eV
Work function 6.331 eV

Elastic constant

Cij (N/m) xx yy xy
xx 12.427 4.172 -0.000
yy 4.172 12.427 0.000
xy -0.000 0.000 4.127
Phonon mode at Γ point (THz)
-0.018
-0.002
-0.000
0.853
0.853
0.994
1.189
1.439
1.448
1.448
2.080
2.080
2.564
2.564
2.692
2.692
3.189
3.330
3.786
4.044
4.044
4.881
4.881
5.858

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14427