Structure Libraries

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)

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

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 (and significant state subsidies from the government of Lithuania) this database contains many thousands of entries, which can be freely downloaded in the ubiquitous CIF format.

Please be aware: The quality is somewhat variable, although the editors have been responsive to the (many) error reports we have submitted.

• Search the COD database

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.

Please be aware: Unfortunately, this library has some serious drawbacks:-

• Many site labels have been changed from their original, published values.

• Site occupancies are not correctly reported. Instead, element symbols and (edited) site labels are mashed together, which can result in some uncertainty over exactly which element resides where (e.g., is a site labelled "CA1" bearing a C atom or a Ca atom?!).

CrystalMaker does its best to try to deal with this less-and-ideal situation - but we do recommend that you check the resulting structure.

Note: you will need to specify the "CIF" format, when downloading data.

• Search the MSA database

3. Access Structures (CSD/ICSD)

This is a free - but basic - interface to the quasi-commerical Cambridge Structures Database (CSD - organo-metallic structures) and the Inorganic Crystal Structures Database (ICSD).

This interface allows searching by compound name, internal database code (of somewhat dubious value) or publication. We should note that were unable to locate common mineral names such as "quartz", "feldspar", "mica" or "garnet"!

More-advanced search functionality (e.g., by chemical composition) requires a paid subscription.

Please be aware: In order to download structures as CIF files you will need to provide your name, e-mail address and institution (although, when we tested the interface, it did not appear to be verifying any of the entered details).

• Search the CSD/ICSD databases