• Formula : BiAsO4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.879
    b = 7.159
    c = 6.732
    α = 90.0
    β = 104.84
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 3.0064 eV
    Direct Gap = 3.123 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of alpha-BiAsO4 (rooseveltite) Locality: synthetic Note: AnisoU's from ICSD,
    Acta Crystallographica, Section B 38, 1559 (1982)

Band structure with spin-orbit coupling