• Formula : BaSi2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.047
    b = 4.047
    c = 5.33
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.229
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallstruktur von Bariumdisilicid bei hohen Drucken,
    Angewandte Chemie (German Edition) 89, 673 (1977)

Band structure with spin-orbit coupling