Br6Os2

MatHub2d-235-Br6Os2

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -25.558
Free energy / atom (eV) -3.195

Lattice Parameters (basic)

a, b, c (Å): 6.905 6.905 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.086 7.086 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Os2
Property Value
Band gap 0.00 eV
E-fermi -4.028 eV
Vacuum level 1.261 eV
VBM -4.030 eV
CBM -4.026 eV
Work function 5.289 eV
Direct gap No

Density of States (DOS)

Br6Os2



Vacuum potential

Br6Os2
Property Value
Band gap 0.00 eV
E-fermi -4.028 eV
Vacuum level 1.261 eV
VBM -4.030 eV
CBM -4.026 eV
Work function 5.289 eV

Elastic constant

Cij (N/m) xx yy xy
xx 33.518 14.601 0.000
yy 14.601 33.518 -0.000
xy 0.000 -0.000 9.459
Phonon mode at Γ point (THz)
-2.845
-0.004
-0.001
-0.001
1.256
1.455
1.485
1.485
2.279
2.279
2.318
2.318
2.602
2.602
2.773
2.773
2.918
3.632
3.736
3.736
3.931
3.931
4.451
4.892

Other Properties

Property Value
from where c2db-1289