• Formula : BaSi2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.71
    b = 6.585
    c = 11.24
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 0.6531 eV
    Direct Gap = 0.771 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • 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