Br6Pt2

MatHub2d-239-Br6Pt2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -19.614
Free energy / atom (eV) -2.452

Lattice Parameters (basic)

a, b, c (Å): 6.725 6.725 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.679 6.679 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 -4.031 eV
Vacuum level 1.487 eV
VBM -4.031 eV
CBM -4.030 eV
Work function 5.518 eV
Direct gap No

Density of States (DOS)

Br6Pt2



Vacuum potential

Br6Pt2
Property Value
Band gap 0.00 eV
E-fermi -4.031 eV
Vacuum level 1.487 eV
VBM -4.031 eV
CBM -4.030 eV
Work function 5.518 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.748 12.870 -0.000
yy 12.870 17.748 -0.000
xy -0.000 -0.000 2.439
Phonon mode at Γ point (THz)
-1.326
-1.326
-0.002
-0.002
0.001
1.624
1.624
1.739
1.739
1.749
2.213
2.378
2.535
2.535
2.961
2.961
3.275
5.027
5.033
5.200
5.254
5.254
5.508
5.508

Other Properties

Property Value
from where c2db-1172