• Formula : BaCrO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.103
    b = 5.526
    c = 7.337
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 4.1477 eV
    Direct Gap = 4.160 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pages 46 & 47 from the Structure of Crystals, vol. 3 by Wyckoff R W G. published by Interscience Publishers, Inc. in 1951 ,
    The Structure of Crystals 3, 46 (1951)

Band structure with spin-orbit coupling