• Formula : BaZnF4
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.998
    b = 13.454
    c = 5.804
    α = 90.0
    β = 90.0
    γ = 90.717
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 4.5419 eV
    Direct Gap = 4.639 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 182608

Band structure with spin-orbit coupling