• Formula : Cr(HO)2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.8623
    b = 4.2972
    c = 2.9567
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.376
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pressure-induced hydrogen bond symmetrisation in guyanaite, B-CrOOH: evidence from spectroscopy and ab initio simulations Sample: Run LT9,
    European Journal of Mineralogy 24, 839 (2012)

Band structure with spin-orbit coupling