• Formula : CaTcO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : Unknown
  • Structure parameters
    a = 5.5373
    b = 7.7118
    c = 5.4004
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 172
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.313
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Antiferromagnetism in a Technetium Oxide. Structure of CaTcO3,
    Journal of the American Chemical Society 133, 1654 (2011)

Band structure with spin-orbit coupling