• Formula : NaAlAsO4F
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.53
    b = 8.46
    c = 7.0
    α = 90.0
    β = 115.22
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 4.1684 eV
    Direct Gap = 4.168 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber die Struktur des Durangit Na Al F (As O4),
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 99, 38 (1938)

Band structure with spin-orbit coupling