• Formula : MgB4Os3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.9128
    b = 11.859
    c = 9.758
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.042 eV
    Metallicity = 0.716
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mg Os3 B4 and Sc Os3 B4, ternary borides with a new channel structure,
    Journal of Solid State Chemistry 154, 232 (2000)

Band structure with spin-orbit coupling