• Formula : NF2
  • Space Group : Pmna (53)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.33
    b = 8.14
    c = 3.68
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.376
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of ammonium hydrogen fluoride N H4 H F2 _cod_database_code 1010616,
    Zeitschrift fur Kristallographie 85, 380 (1933)

Band structure with spin-orbit coupling