• Formula : FeCO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.527
    b = 4.527
    c = 13.57
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 60
  • Band gap = 0.8678 eV
    Direct Gap = 0.959 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P11, P = 36.3 GPa,
    Physical Review B 82, 064110 (2010)

Band structure with spin-orbit coupling