Lattice parameters include number of atoms, axial ratio can be calculated accurately from XRD data by software program.
Hey ,
I use Cellcalc software to calculate lattice parameter ( unit cell volume and length) by using XRD results like preferred orientation , bragg angle .
I hope , This software will solve your problem.
You can also use Fullprof Suite for the refinement of diffraction data. It is a very powerful tool which will give you much more than lattice parameters but it requires some dedication.
"Lattice parameters include number of atoms, axial ratio can be calculated accurately from XRD data by software program."
Lattice parameters describe the length and the angle between basis vectors. There is no definition about the number of atoms or any other structural information. Only the translation symmetry and the lattice distortion (angles).
I guee you are asking for a software which enables to extract the lattice parameters from an powder x-ray diffractogram? Maybe Cellcalc is doing this. On CCP14 web site you will find several programs which do this job already for decades. Newer look perhaps better, older are probably more reliable and stable since longer in use and generally accepted at journals. Sebastian recommended Fullprof, a software which "only" REFINES alreday known lattice parameters in higher precision. As far as I know it does not enable an indexing of intereferences and therefore no lattice parameter approximation. Whether you need this precision? I guess not since these programs require a lot of experimental and analytical experience and your question points out that you are still beginning. You can generate a lot of "trouble". It is like driving a racing car with a new driving licence. Often less is more!
I have to agree with Gert. If you just want to find information about the lattice parameters instead of refining values for a known structure Fullprof may not be the appropriate solution. But as Gert also mentioned, regarding only the lattice will not reveal any information on atoms and their positions within the unit cell.
There is one more software Jana2006. other than above mentioned software and tools which can help for the calculation of parameters mentioned in the question.
Fullprof (running WinPlotR and using TREOR OR DICVOL) Jana2006, Expo2014, etc.
I do suggest X'pert Highscore Plus. By defining and refining the unit cells.
Any one can give any suggestion again about this question?..
I have trouble to do that.. Gert Nolze
I already get the software.. But don't know how to use it..
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