• Formula : TlNiO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.2549
    b = 5.3677
    c = 7.562
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.512
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High pressure synthesis and crystal structure of a new Ni(III) perovskite: Tl Ni O3,
    Journal of Materials Chemistry 11, 487 (2001)

Band structure with spin-orbit coupling