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provided by FIZ Karlsruhe


May 2019

ICSD now contains 210,229 crystal structures

May 2019

ICSD web version 4.2.0 released

December 2018

ICSD now contains 203,830 crystal structures

Featured article

Analysis of spinel compounds in ICSD

ICSD enables scientists to search for text in titles in combination with chemical compound information, e.g., compound classes which cannot be described through specific compound information such as the molecular formula. An interesting example for such a compound class is provided by the spinel compounds.

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Why use ICSD?

Indispensable tool for materials science

Reliable crystal structure data of high quality play an important part in optimizing the development of new materials which foster innovation in various areas. Crystallographic data can serve to explain and predict material properties. Therefore, material testing laboratories and researchers at universities and research institutions are dependent on evaluated crystal structure data. The huge amount of valuable information stored in crystal structure databases helps researchers in many ways, for example to provide input for a Rietveld refinement or data-mining parameters for structure prediction or optimization procedures.

Highly specialized functionalities

Because of highly specialized requests nowadays many tailor-made products are available. A lot of special databases cover particular interests like zeolite structures or mineral structures, but for general purposes overall collections of data are required. Crystal structure databases like ICSD contain much more information than just the obvious unit cells and atomic coordinates. For example, ICSD can be used to find similar structures by comparing certain features, like the space group or the ANX formula, that define different structure types.

High quality data

The ICSD data are of excellent quality. Only data which have passed thorough quality checks are included. Thousands of new structures are added each year, and the existing structures are regularly revised, corrected, and updated.

ICSD is an indispensable source of information for chemists, physicists, crystallographers, mineralogists and geologists teaching or doing research in the field of crystallography.