• Formula : Ca3SiBr2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.495
    b = 4.495
    c = 19.26999
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.315
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure prediction for crystalline Ca3 Si Br2 using an environment dependent potential,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 1624 (1999)

Band structure with spin-orbit coupling