• Formula : BaZnPF
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.15634
    b = 4.15634
    c = 9.45743
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.416 eV
    Direct Gap = 0.416 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks,
    Journal of Materials Chemistry 15, 3525 (2005)

Band structure with spin-orbit coupling