• Formula : NaHF2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.05
    b = 5.05
    c = 5.05
    α = 40.03
    β = 40.03
    γ = 40.03
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 24
  • Band gap = 6.6482 eV
    Direct Gap = 6.928 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur des kristallisierten Natriumhydrofluorids und die Gestalt des Ions H F~2~^-^,
    Zeitschrift fuer Physikalische Chemie (Leipzig) 123, 151 (1926)

Band structure with spin-orbit coupling