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ICSD News

January 2014

International Year of Crystallography 2014

November 2013

ICSD now contains 166,842 crystal structures

November 2013

ICSD web version 2.2.2 released

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 3,500 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 161,000 entries, including

  • 1,716 crystal structures of the elements
  • 30,968 records for binary compounds
  • 60,640 records for ternary compounds
  • 56,730 records for quarternary and quintenary compounds
  • About 122,000 entries (76%) have been assigned a structure type.
    There are currently 6,357 structure prototypes.

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