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ICSD News

December 2017

ICSD web version 3.7.0 released

December 2017

ICSD now contains 193,878 crystal structures

May 2017

ICSD web version 3.6.0 released

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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ICSD Content

The ICSD contains an almost exhaustive list of known inorganic crystal structures published since 1913, including their atomic coordinates. In particular, the database provides information on:

  • structural data of pure elements, minerals, metals, and intermetallic compounds
  • structural descriptors (Pearson symbol, ANX formula, Wyckoff sequences)
  • bibliographic data
  • synthesis conditions

To be included in the database, a structure has to be fully characterized, the atomic coordinates determined and the composition fully specified. A typical entry includes inter alia, the chemical name, formula, unit cell, space group, complete atomic parameters (including atomic displacement parameters), site occupation factors, title, authors and literature citation. In addition to the published data, many items are added through expert evaluation or are generated by computer programs such as the Wyckoff sequence, molecular formula and weight, ANX formula, mineral group, etc.

All crystal structures contained in the database have been carefully evaluated and checked for quality by our expert editorial team. We continuously extract and abstract the original data from over 80 leading scientific journals and additional 1,300 scientific journals. ICSD is updated twice a year, each time adding approximately 2,000 new records. As the size of the ICSD has grown over time, we have continuously enhanced the quality of our data.

At present, the ICSD contains more than 193,000 entries, including

  • 2,522 crystal structures of the elements
  • 36,659 records for binary compounds
  • 70,881 records for ternary compounds
  • 69,900 records for quarternary and quintenary compounds
  • About 154,000 entries (80%) have been assigned a structure type.
    There are currently 9,004 structure prototypes.

Detailed information on the ICSD may be found in the scientific manual.