• Formula : Ba(AlSi)2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.0807
    b = 4.2274
    c = 10.8742
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.031 eV
    Metallicity = 0.135
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, Structure, and Properties of BaAl2Si2,
    Inorganic Chemistry 46, 4523 (2007)

Band structure with spin-orbit coupling