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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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General Information

FIZ Karlsruhe provides the scientific and the industrial community with ICSD (Inorganic Crystal Structure Database), the world's largest database for completely determined inorganic crystal structures.

The ICSD contains an almost exhaustive list of known inorganic crystal structures published since 1913, including their atomic coordinates. ICSD data is comprehensive, curated and is the perfect basis for finding answers on questions in materials research.

The database contains the following types of inorganic crystal structures:

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

General Information

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 and abstracts
  • keywords on methods, properties and applications

Only data which have passed thorough quality checks by our expert editorial team are included. The information in ICSD is updated biannually.

To be included in the database, a structure has to be fully characterized, the atomic coordinates have to be either determined or they can be derived from a known structure type, and the composition has to be fully specified. A typical entry includes inter alia, the chemical name, formula, unit cell, space group, complete atomic parameters (including atomic displacement parameters if available), 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.

We continuously extract and abstract the original data from over 80 leading scientific journals and more than 1,600 other scientific journals.

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