• Formula : AlBW
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.2016
    b = 13.9059
    c = 3.102
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.097 eV
    Metallicity = 0.225
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases.,
    Inorganic chemistry 54, 6122 (2015)

Band structure with spin-orbit coupling