• Formula : BaSi
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.951
    b = 11.787
    c = 4.019
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.130
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural properties and thermodynamic stability of Ba-doped silicon type-I clathrates synthesized under high pressure,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 64, 0452061 (2001)

Band structure with spin-orbit coupling