Structure Libraries

Free crystal structures to go with our software.

CrystalMaker X includes an integrated library of over 1000 carefully-curated structures: each with annotation, metadata and preview, designed for rapid searching and instant display. This library includes well over 300 mineral structures - including all the major rock-forming minerals - as well as hybrid structures (MOFs, ZIFs, Clathrates), other inorganics and organic structures of technological importance.

Library Browser

Browsing inorganic structures in CrystalMaker X's Library Browser. The selected thumbnail shows a rotating preview with title, notes and chemical formula. A search field, in the window's top right-hand corner, allows searches by filename, notes or chemical formula.

Bonus Materials Library

Over 12 000 crystal structures are included here, courtesy of CrystalMaker user Dr Yoshitaka Matsushita (Institute of Solid State Physics, University of Tokyo, Japan).

  • Over 9500 chalcogenides are included here: these are compounds containing one or more elements from group VI(B) of the Periodic Table, i.e., sulphur, selenium or tellurium.

  • Over 1000 pnictides are also included: compounds of the Group V(B) elements P, As, Sb and Bi.

  • The library also includes over 1000 intermetallic structures, plus over 500 appendix structures: miscellaneous oxides, nitrides and halides.

Compatibility Note: these files require CrystalMaker 9 or later.

Read about this library (36 KB PDF)





icon Chalcogenics Index 480 KB
icon Chalcogenides 1 70 MB
icon Chalcogenides 2 45 MB
icon Chalcogenides 3 72 MB
icon Intermetallics Index 56 KB
icon Intermetallics 20 MB
icon Pnictides Index 52 KB
icon Pnictides 18 MB
icon Appendix Index 48 KB
icon Appendix 11 MB

Find a Crystal...

If you still cannot find the structure you need, we are very pleased to recommend two open-access databases, which have search facilities and let you download data in (industry-standard) CIF format. If you have a recent version of CrystalMaker, you should then be able to drag-and-drop your file(s) into the program, for instant display.

1. Crystallography Open Database ("COD")

Originally set up by Prof Armel Le Bail, and now with an international board of editors, this database contains many thousands of entries, which can be freely downloaded in the ubiquitous CIF format. The quality is somewhat variable, although the editors are responsive to error reports.


2. MSA Crystal Structure Database

This database is the culmination of a major NSF funding project. It contains a wealth of mineral structures, including every structure published in American Mineralogist, Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, plus other sources.

You will need to specify the "CIF" format, when downloading data.

Please check your data! Whilst both of these databases are reputable, it is not uncommon for files to contain errors. You should always check that your structure appears reasonable before proceeding to take measurements, simulate diffraction patterns, or do other "black-box" operations.

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