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ICSD News

December 2018

ICSD now contains 203,830 crystal structures

December 2018

ICSD web version 4.1.0 released

June 2018

ICSD now contains 199,466 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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Experimental structures

Experimental structures in ICSD can be

  • either fully characterized where the atomic coordinates are determined and the composition is fully specified
  • or the structure is published only with a structure type, so that the atomic coordinates and other parameters can be derived from existing data.


In addition to the full description of the published structure, the database contains additional information, such as the Wyckoff sequence, Pearson symbol, ANX formula, mineral name and group, structure type, and many more that can be useful in data mining.

Structure types have been introduced into ICSD in 2005 and were subsequently expanded during the last years. More than 80% of the records are assigned to one of currently 9,000 structure types. A new structure type in ICSD is only included if at least two compounds can be assigned to it. The two defining properties used to determine whether several crystal structures belong to the same structure type are that the structures are isopointal and isoconfigurational. As these properties are rather “unhandy” , some easily checkable properties like the ANX formula, Pearson symbol, Wyckoff sequence, c/a ratio etc. are used instead. A complete description of this procedure can be found in the article by Allmann and Hinek (see http://scripts.iucr.org/cgi-bin/paper?S0108767307038081).

Of special importance are remarks or comments that are generated when a new structure is entered. These remarks or comments can explain or at least highlight possible inconsistencies in the structure or describe actions taken during input to solve observed problems.

Keywords describe the applied experimental methods, properties and possible applications of the materials.

Experimental structures in ICSD