• Formula : CaAlSiO4F
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.9149
    b = 8.5064
    c = 6.4384
    α = 90.0
    β = 114.684
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 5.4487 eV
    Direct Gap = 5.449 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 87663

Band structure with spin-orbit coupling