• Formula : CaCrO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.25
    b = 7.25
    c = 6.34
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.8326 eV
    Direct Gap = 2.833 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Investigations on the X-Ray Crystal Structures of Ca Cr O4, Ca Cr O4 * H2 O and Ca Cr O4 * (H2 O)2,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 83, 161 (1932)

Band structure with spin-orbit coupling