Le Bail analysis is a whole diffraction pattern profile fitting technique used to characterize the properties of crystalline materials, such as structure.
[1] The Le Bail method extracts intensities (Ihkl) from powder diffraction data.
This is done in order to find intensities that are suitable to determine the atomic structure of a crystalline material and to refine the unit cell and has the added advantage of checking phase-purity.
For the Le Bail method, the unit cell and the approximate space group of the sample must be predetermined because they are included as a part of the fitting technique.
The algorithm involves refining the unit cell, the profile parameters, and the peak intensities to match the measured powder diffraction pattern.
Le Bail analysis provides a more reliable estimate for the intensities of allowed reflections for different crystal symmetries.
Then, either Le Bail or Pawley technique may be used to extract intensities and refine the unit cell.
First, the Le Bail method defines an arbitrary starting value for the intensities (Iobs).
Some authors suggest the Le Bail technique exploits prior information more efficiently than Pawley method.
Le Bail is also easily integrated into Rietveld analysis software, and is a part of a number of programs.
It is also used in ARITVE, BGMN, EXPO, EXTRACT, FullProf, GENEFP, Jana2006, Overlap, Powder Cell, Rietan, TOPAS and Highscore.