I6Sc2

MatHub2d-777-I6Sc2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.39
Free energy (eV) -28.784
Free energy / atom (eV) -3.598

Lattice Parameters (basic)

a, b, c (Å): 7.556 7.556 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.632 7.632 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Sc2
Property Value
Band gap 2.39 eV
E-fermi -4.265 eV
Vacuum level 1.660 eV
VBM -4.589 eV
CBM -2.199 eV
Work function 5.925 eV
Direct gap No

Density of States (DOS)

I6Sc2



Vacuum potential

I6Sc2
Property Value
Band gap 2.39 eV
E-fermi -4.265 eV
Vacuum level 1.660 eV
VBM -4.589 eV
CBM -2.199 eV
Work function 5.925 eV

Elastic constant

Cij (N/m) xx yy xy
xx 12.040 -1.998 -0.000
yy -1.998 12.040 -0.000
xy -0.000 -0.000 7.019
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.002
0.382
0.838
0.838
1.082
2.057
2.057
2.227
2.227
2.320
2.514
2.514
2.644
2.644
3.429
3.516
4.239
4.879
4.879
6.216
6.216
7.789

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1316