Precise information on the crystalline properties of materials is essential for scientists from research institutions working in the fields of crystallography, mineralogy, geology, materials science and inorganic chemistry need. This information can solve issues in materials science, help predict and optimize material properties, and improve analytics. A prominent example is research on and the further development of crystalline inorganic materials in photovoltaics. The searchable data published in ICSD have been evaluated and indexed. These data can also serve as a basis for data mining.

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 crystal structures:

  • Experimental inorganic 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.
  • Experimental metal-organic structures
    only structures with known inorganic applications or where relevant material properties are available.
  • Theoretical inorganic structures
    Extracted from peer-reviewed journals
    Showing a low E(tot)
    Methods which lead to comparable experimental results

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

What does ICSD offer?

At present, ICSD contains more than 200,000 crystal structures. It is updated twice a year with topical data from scientific journals and other relevant sources.  About 7,000 structures are added each year. The oldest data sets date back to publications from 1913, i.e., to the beginnings of x-ray diffractometry.   ICSD is constantly complemented with older documents.


ICSD offers topical, high-quality information. One data set contains the entire information on the structure of an inorganic crystalline compound including a 3D visualization of the structure.  Information on theoretical structures is also available and the material properties are displayed.   ICSD customers can access the information service either through a desktop version or a web version and also integrate it into their in-house systems. The quality and completeness of the data is ensured by collaborating and networking with the Cambridge Crystal Data Centre (CCDC) in Great Britain, the International Centre for Diffraction Data in the USA, Technicum in Stuttgart and the Vinca Institute of Nuclear Science in Belgrade.