• Formula : BaSi6
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4789
    b = 10.3679
    c = 11.9634
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.931
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of barium hexasilicide, BaSi6,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 224, 347 (2009)

Band structure with spin-orbit coupling