I6Y2

MatHub2d-788-I6Y2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.65
Free energy (eV) -33.034
Free energy / atom (eV) -4.129

Lattice Parameters (basic)

a, b, c (Å): 8.082 8.082 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 8.083 8.083 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Y2
Property Value
Band gap 2.65 eV
E-fermi -4.461 eV
Vacuum level 1.585 eV
VBM -4.770 eV
CBM -2.124 eV
Work function 6.046 eV
Direct gap Yes

Density of States (DOS)

I6Y2



Electronic band structure with SOC (PBE+SOC)

I6Y2
Property Value
Band gap 2.61 eV
E-fermi -4.495 eV
VBM -4.717 eV
CBM -2.105 eV
Free energy (eV) -33.901
Free energy / atom (eV) -4.238

Vacuum potential

I6Y2
Property Value
Band gap 2.65 eV
E-fermi -4.461 eV
Vacuum level 1.585 eV
VBM -4.770 eV
CBM -2.124 eV
Work function 6.046 eV

Elastic constant

Cij (N/m) xx yy xy
xx 7.818 -2.503 -0.000
yy -2.503 7.818 0.000
xy -0.000 0.000 5.161
Phonon mode at Γ point (THz)
-0.629
-0.014
-0.005
-0.005
0.466
0.796
0.796
1.834
1.856
1.856
2.229
2.229
2.362
2.362
2.598
2.598
3.308
3.620
4.163
4.163
4.174
4.979
4.979
6.224

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1343