• Formula : CsNiF3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.236
    b = 6.236
    c = 5.225
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.273
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen an ternaeren Fluoriden. VI. Die Kristallstrukturen der hexagonalen Fluoroperowskite,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 369, 117 (1969)

Band structure with spin-orbit coupling