Br2Ru1

MatHub2d-186-Br2Ru1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -9.615
Free energy / atom (eV) -3.205

Lattice Parameters (basic)

a, b, c (Å): 3.650 3.650 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.795 3.795 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ru1
Property Value
Band gap 0.00 eV
E-fermi -4.215 eV
Vacuum level 1.816 eV
VBM -4.464 eV
CBM -3.515 eV
Work function 6.030 eV
Direct gap No

Density of States (DOS)

Br2Ru1



Electronic band structure with SOC (PBE+SOC)

Br2Ru1
Property Value
Band gap 1.03 eV
E-fermi -4.131 eV
VBM -4.453 eV
CBM -3.427 eV
Free energy (eV) -9.817
Free energy / atom (eV) -3.272

Vacuum potential

Br2Ru1
Property Value
Band gap 0.00 eV
E-fermi -4.215 eV
Vacuum level 1.816 eV
VBM -4.464 eV
CBM -3.515 eV
Work function 6.030 eV

Elastic constant

Cij (N/m) xx yy xy
xx 21.528 16.491 0.000
yy 16.491 21.528 0.000
xy 0.000 0.000 2.518
Phonon mode at Γ point (THz)
-4.778
-4.616
-4.616
-1.806
-1.806
0.003
0.010
0.010
3.628

Other Properties

Property Value
from where c2db-1053