It is possible to find out the atomic position of some simple intermetallics via searching in the internet or literature. However, is there any source (reference, handbook, website) that shows the atomic position and space group of different crystals like ternary and more complicated compounds (Like Ca2Mg6Zn3 and Ca2Mg6Zn5).
If there is any method to obtain it (like a software) I will appreciate if you let me know.
One website that I usually used to find compounds' atomic site is:
http://mits.nims.go.jp/index_en.html
registrater for free use, in the data base=>"Inorganic Material Database (AtomWork)" ,you can search the compounds that administrator has added. If no such compound, maybe find other website.
Rietveld refinement analysis. There is a lot of freeware that can be used.
Thank you so much Mr Caballero-Briones,
As far as I read about Rietveld Analysis, it is based on analyzing of XRD peaks which needs some experiments. But I am going to analyze the first principle calcualtion of some intermetallics. I am in material design step not analyzing. In fact, to model of these intermetallics, I need to draw the unit cell and so I need to know the atomic position and space group of them. for some like MgCu2, Mg2Ca, I found by searching but for some like Ca2Mg6Zn3, I could not to find.
Do you think that Rietveld Analysis can help to find the atomic position and space group just by knowing the stochiometry of compound?
Best regards,
Yes it helps. You can use FullProf, it provides you to set your lattice parameters, space group etc. in order to make a profile fitting.
Program is:
https://www.ill.eu/sites/fullprof/php/downloads.html
One website that I usually used to find compounds' atomic site is:
http://mits.nims.go.jp/index_en.html
registrater for free use, in the data base=>"Inorganic Material Database (AtomWork)" ,you can search the compounds that administrator has added. If no such compound, maybe find other website.
If the compound is known you can check the literature and ususally (if it has been refined from single crystal data) the paper that contains it gives the atomic positions. In a lot of cases you can get the CIF files from different databases (FIZ in Karlsruhe Germany) for free, giving you additional information on the topic.
The best way for a new material of course is to do the single crystal diffraction by yourself.
I suggest you the Perason's Handbook
http://www.amazon.com/Pearsons-Handbook-Edition-Crystallographic-Intermetallic/dp/0871706032
is the best data base for intermetallics. It is expensive, but I'm sure there is a PC version more accessible.
there you will find thousands of intermetallics compounds with their crystallographic data. There you can get a model for your own compounds and if you have x-ray powder diffraction data, refine it by the Rietvield method all structural parameters.
good luck!
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