Br6Pt2

MatHub2d-240-Br6Pt2

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -17.421
Free energy / atom (eV) -2.178

Lattice Parameters (basic)

a, b, c (Å): 7.002 7.002 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.995 6.995 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Pt2
Property Value
Band gap 0.00 eV
E-fermi -4.580 eV
Vacuum level 1.471 eV
VBM -4.581 eV
CBM -4.580 eV
Work function 6.051 eV
Direct gap No

Density of States (DOS)

Br6Pt2



Vacuum potential

Br6Pt2
Property Value
Band gap 0.00 eV
E-fermi -4.580 eV
Vacuum level 1.471 eV
VBM -4.581 eV
CBM -4.580 eV
Work function 6.051 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.161 12.036 -0.000
yy 12.036 24.161 0.000
xy -0.000 0.000 6.062
Phonon mode at Γ point (THz)
-2.760
-2.497
-2.497
-1.231
-1.231
0.001
0.002
0.003
0.341
0.547
1.248
1.248
2.105
2.105
2.809
2.809
2.845
2.845
3.829
3.829
4.246
4.377
4.785
4.888

Other Properties

Property Value
from where c2db-1298