• Formula : BiAsO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.08
    b = 5.08
    c = 11.7
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 2.6084 eV
    Direct Gap = 2.614 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of tetragonal bismuth arsenate, BiAsO4 Locality: synthetic,
    Acta Crystallographica 1, 163 (1948)

Band structure with spin-orbit coupling