• Formula : NiBiAsO5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.7127
    b = 6.8293
    c = 5.2345
    α = 107.625
    β = 95.409
    γ = 111.158
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.024 eV
    Metallicity = 0.333
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Paganoite, NiBiAsO5, a new mineral from Johanngeorgenstadt, Saxony, Germany: description and crystal structure Locality: Johanngeorgenstadt, Saxony, Germany,
    European Journal of Mineralogy 13, 167 (2001)

Band structure with spin-orbit coupling