• Formula : KVO3
  • Space Group : Pbcm (57)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.176
    b = 10.794
    c = 5.68
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.0491 eV
    Direct Gap = 3.071 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal chemistry of the M(+) V O3 (M(+) = Li, Na, K, N H4, Tl, Rb, and Cs) pyroxenes,
    Journal of Solid State Chemistry 22, 157 (1977)

Band structure with spin-orbit coupling