I6Sc2

MatHub2d-776-I6Sc2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.63
Free energy (eV) -29.589
Free energy / atom (eV) -3.699

Lattice Parameters (basic)

a, b, c (Å): 7.353 7.353 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.421 7.421 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Sc2
Property Value
Band gap 2.63 eV
E-fermi -4.204 eV
Vacuum level 1.768 eV
VBM -4.593 eV
CBM -1.965 eV
Work function 5.972 eV
Direct gap No

Density of States (DOS)

I6Sc2



Vacuum potential

I6Sc2
Property Value
Band gap 2.63 eV
E-fermi -4.204 eV
Vacuum level 1.768 eV
VBM -4.593 eV
CBM -1.965 eV
Work function 5.972 eV

Elastic constant

Cij (N/m) xx yy xy
xx 16.508 3.960 0.000
yy 3.960 16.508 -0.000
xy 0.000 -0.000 6.274
Phonon mode at Γ point (THz)
-0.002
0.001
0.001
1.103
1.103
1.278
1.504
1.750
1.750
2.020
2.379
2.379
2.400
2.400
2.606
2.606
3.228
3.364
4.112
4.676
4.676
6.008
6.008
7.515

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1187