• Formula : Fe4As2O11
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.461
    b = 6.594
    c = 5.036
    α = 106.21
    β = 98.35
    γ = 108.86
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.027 eV
    Metallicity = 0.029
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Angelellite, Fe4O3(AsO4)2: a novel cubic close-packed oxide structure,
    Neues Jahrbuch fur Mineralogie, Abhandlungen 132, 91 (1978)

Band structure with spin-orbit coupling