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Inorganic Crystal Structure Database (ICSD)

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This section of the Knowledge Base is currently being worked on. The content of this topic will be updated as our work progresses. If you need help with using PSDI Data Sources, contact us.

About ICSD​

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.

See ICSD Scientific Manual, for more information including the fields available in ICSD.

Accessing ICSD through PSDI​

PSDI provides access to the ICSD through the ICSD Web. You must be logged into PSDI to access the service, and this service is only available to UK academics.

Click ICSD, to access the search interface to the ICSD database. You will need to follow the prompts to register or log in to your PSDI account using your institutional log in.

ICSD Web provides help on how to use the search interface in the form of a PDF file:

  • General information in searching in ICSD
  • Basic Search and Retrieve
  • Advanced Search and Retrieve
  • Query Management
  • Output Management

You can download this file by clicking on any of the Get help (?) buttons in the search interface.

What to do next​

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