• Formula : BaMg4Si3
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6115
    b = 4.6115
    c = 8.615
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.336
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Chemical Twinning in Zintl Phases,
    Inorganic Chemistry 38, 4567 (1999)

Band structure with spin-orbit coupling