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NIST Standard Reference Database 84

FIZ/NIST Inorganic Crystal Structure Database (ICSD)

NOTE: This database consists of a one year subscription which must be renewed to continue use.



Demo version is available for download.  

The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST). The ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 180,000 entries and covering the literature from 1913. The database has a Windows-based graphical user interface which is tabular in design and allows for searching in four general categories of Chemistry, Crystal Data, Reduced Cell Symmetry and Reference Data. It includes enhanced features for the characterization of materials based on lattice and chemistry search modules and 3-dimensional visualization and powder pattern simulation of inorganic structures.

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.

System Requirements: Windows System, Hard-disk with at least 2GB for full installation, DVD-ROM device.

NOTE: This database consists of a one year subscription which must be renewed to continue use.

You may browse the Users' Guide to see how this database works.

Click here for frequently asked questions for installation.

NIST ICSD SRD 3 is a new NIST Inorganic Crystal Structure Database with a web browser interface.  For more information visit

ICSD Price List, Windows Only

Product Licensee License USD
DVD Regular Fee Basic License (1 Installation) 2040.00 PLACE ORDER
    Multiple License (2-4 Installation) 3000.00 PLACE ORDER
    Multiple License (5 and More Installations) 3720.00 PLACE ORDER


Effectively immediately, there will be a minimum $30.00 shipping charge for all international shipments of databases via UPS International. Customer will be responsible for their own duties, tax, and VAT. Contact (844) 374-0183 (Toll Free) or data [at] (data[at]nist[dot]gov) if you have questions.

For more information please contact:
Standard Reference Data Program
National Institute of Standards and Technology
100 Bureau Dr. Stop 6410
Gaithersburg, MD 20899-6410
(844) 374-0183 (Toll Free)

The scientific contact for the database is:
Dr. Igor Levin
National Institute of Standards and Technology 
100 Bureau Drive, Stop 8520
Gaithersburg, MD 20899-8520

Keywords: metal; intermetallic; mineral; chemical structure; chemistry; crystal; crystal structure; crystallography; density; inorganic; lattice; materials; organic; unit cell; space group; atomic parameters; absolute configuration; defect structure; disorder; electron diffraction; powder; single crystal; magnetic structure; mineral name;mixed crystal - solid solution; modulated structure; neutron diffractionNMR; polytype structure; rietveld profile; synchroton radiation; twinned crystal; x-ray diffraction (powder)

Customer Support

Created August 26, 2010, Updated June 16, 2022