• Formula : Ba3(AlSi)2
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.204
    b = 19.57
    c = 5.081
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.434
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Darstellung und Struktur von A3 Al2 Si2 (a=Ca, Sr, Ba),
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 32, 1349 (1977)

Band structure with spin-orbit coupling