I6Pt2

MatHub2d-767-I6Pt2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.03
Free energy (eV) -16.116
Free energy / atom (eV) -2.014

Lattice Parameters (basic)

a, b, c (Å): 7.552 7.552 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.437 7.437 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Pt2
Property Value
Band gap 0.03 eV
E-fermi -3.335 eV
Vacuum level 1.994 eV
VBM -3.342 eV
CBM -3.307 eV
Work function 5.329 eV
Direct gap No

Density of States (DOS)

I6Pt2



Vacuum potential

I6Pt2
Property Value
Band gap 0.03 eV
E-fermi -3.335 eV
Vacuum level 1.994 eV
VBM -3.342 eV
CBM -3.307 eV
Work function 5.329 eV

Elastic constant

Cij (N/m) xx yy xy
xx 14.820 1.999 -0.000
yy 1.999 14.820 -0.000
xy -0.000 -0.000 6.410
Phonon mode at Γ point (THz)
-1.606
-1.516
-1.516
-0.220
-0.220
0.001
0.002
0.002
0.890
1.067
1.067
1.439
2.073
2.073
2.174
2.174
2.312
2.312
2.931
2.931
3.537
3.596
3.686
3.750

Other Properties

Property Value
from where c2db-1300