• Formula : AlNF4
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.078
    b = 5.078
    c = 12.715
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.137
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude de la filiation structurale des phases M(I)AlF4 (M(I) = K, Rb, Tl, N H4, Cs) _cod_database_code 1000199,
    Revue de Chimie Minerale 16, 490 (1979)

Band structure with spin-orbit coupling