MAXRD SYMBOL

CrystalFormulaUnits

CrystalFormulaUnits[crystal]
calculates the number of formula units Z for the crystal.

Details and OptionsDetails and Options

  • If the key "FormulaUnits" is contained in $CrystalData for the given crystal, it will be returned. If not, the function will look for the key "MassDensity" and calculate Z from:
    • Click for copyable input
  • where is the stored mass density, is the molar mass per formula unit, is the unit cell volume and is Avogadro's number.
    If neither key exist, the function will count the symmetry-generated atoms and compare with the chemical formula in order to find the factor .
    Should this procedure fail, the density is calculated with CrystalDensity and found with the formula above.
  • Options:
  • "IgnoreHydrogen"Truewhether to ignore hydrogen when validating element matching