Inorganic Crystal Structure Database (ICSD)


The Inorganic Crystal Structure Database (ICSD) is the world's largest database for completely identified inorganic crystal structures, provided by FIZ Karlsruhe GmbH for the scientific and the industrial community.

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

The ICSD data are of excellent quality and its first records date back to 1913. Only data which have passed thorough quality checks are included. The database (2021.1) currently contains:

  • more than 240,000 crystal structures
  • > 3,000 crystal structures of elements
  • Data from more than 1,600 periodicals
  • > 43,000 records for binary compounds
  • > 79,000 records for ternary compounds
  • > 85,000 records for quaternary and quintenary compounds
  • Records from 1913 to the present.

For more information see the Manual (file link) which covers information on the fields available in ICSD, and the more in depth help file (accessed through our ICSD resource - requires authenticated access). This help file covers how to format a query, search and output data.