• Formula : Mg2BBrN2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.1509
    b = 6.6209
    c = 6.4756
    α = 90.0
    β = 109.353
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 3.4236 eV
    Direct Gap = 3.781 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 261620

Band structure with spin-orbit coupling