• Formula : Si(NF3)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.76
    b = 5.76
    c = 4.77
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.137
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das kristallgitter von ammoniumhexafluorosilikat (NH4)2SiF6,
    Zeitschrift fur Kristallographie 88, 223 (1934)

Band structure with spin-orbit coupling