• Formula : H4NF
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.4389
    b = 4.4389
    c = 7.1635
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 32
  • Band gap = 5.8885 eV
    Direct Gap = 5.974 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The wurtzite z parameter and linear compressibilities for N H4 F,
    Acta Crystallographica B (24,1968-38,1982) 26, 1635 (1970)

Band structure with spin-orbit coupling