• Formula : Si(NF3)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.784
    b = 5.784
    c = 4.796
    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 = 0.002 eV
    Metallicity = 0.401
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the structure of trigonal ammonium fluorosilicate Locality: synthetic,
    Journal of Chemical Physics 45, 408 (1966)

Band structure with spin-orbit coupling