• Formula : HNF2
  • Space Group : Pmna (53)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.426
    b = 8.18
    c = 3.69
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.279
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A Redetermination of the Parameters in Ammonium Bifluoride _cod_database_code 1010390,
    Journal of the American Chemical Society 62, 1533 (1940)

Band structure with spin-orbit coupling