ICSD-Inorganic Crystal Structure Database


FIZ Karlsruhe provides the scientific and the industrial community with the world's largest database for inorganic crystal structures, ICSD, containing about 132,000 peer-reviewed data entries including their atomic coordinates dating back to 1913.

As the worlds leading provider of scientific information on inorganic crystal structures, we take full responsibility for database production, maintenance and quality control, and we ensure that the ICSD database and our software solutions meet the highest possible quality standards.


X-ray and Crystal structure databases, software

Pearson's Crystal DataCrystal Structure Database for Inorganic Compounds (CD, Books).


Pearson's Crystal Data is a crystallographic database, edited by Pierre Villars and Karin Cenzual. It is published by ASM International, Materials Park, Ohio, USA. The "PCD" (as it is typically abbreviated) contains crystal structures of a large variety of inorganic materials and compounds. The collaboration between ASM International and Material Phases Data System, Vitznau, Switzerland (MPDS), aims to create and maintain the world's largest critically evaluated.

The current release 2009/10 of the "PCD" contains more than 180,000 structural data sets (including atom coordinates and displacement parameters, when determined) for more than 100,000 different phases, roughly 14,000 experimental powder diffraction patterns and about 167,000 calculated patterns. It achieves an ICSD coverage of more than 95%.

CRYSTMETdatabase of crystallographic data for metals, intermetallics and minerals.


CRYSTMET contains chemical, crystallographic and bibliographic data together with associated comments regarding experimental details for each study. Using these data, a number of associated files are derived, a major one being a parallel file of calculated powder patterns. These derived data are included within the CRYSTMET product.

The CRYSTMET database is embedded in a generalized crystallographic database software environment. This environment provides all the necessary tools for database searching, data analysis and manipulation, crystallographic visualization and associated statistical graphics. All databases within this environment are of a relational type and use the Microsoft Jet relational engine.

CRYSTMET is a database of critically evaluated crystallographic data for metals, including alloys, intermetallics and minerals. Started in 1960 by Cromer and Larson at Los Alamos, its development was continued by the National Research Council of Canada. In 1996 the production and dissemination of CRYSTMET was transferred to Toth Information Systems.



CSDThe Cambridge Structural Database.


CSD is the world repository of small molecule crystal structures. The CSD records bibliographic, chemical and crystallographic information for organic molecules and metal-organic compounds.

MINCRYSTCrystallographic and Crystallochemical Database for Minerals and their Structural Analogues.


Mineral Crystal Structure Database includes more than 6,000 entries (2,500 unique mineral names). Each entry contains the crystal structure information extracted from the original publications: Mineral name, Specification, Crystal chemical formula, Space group, Unit cell parameters, Coordinates, Thermal factors and Occupancy of atomic positions as well as literature reference(s) on crystal structure determination.


LBthe Landolt-Börnstein Database.


SpringerMaterials is based on the Landolt-Börnstein New Series, the unique, fully evaluated data collection in all areas of physical sciences and engineering. SpringerMaterials also comprises the Dortmund Data Bank Software & Separation Technology, a Database on Thermophysical Properties and the Linus Pauling Files, a Database on Inorganic Solid Phases and chemical safety data.

LB comprises to date:

  400 Landolt-Börnstein volumes, 250,000 substances and 1,200,000 citations

 44,000 Chemical Safety Documents (REACH Registration, Evaluation, Authorization and Restriction of Chemicals, GHS Globally Harmonized System RoHS Restriction of Hazardous Substances, WEEE Waste from Electrical and Electronic Equipment).

 The world's largest and most renowned Database on Thermophysical Properties, the subset of the DDBST (Dortmund Data Bank Software & Separation Technology) comprising 300,000 data points.

 Linus Pauling Files, the most comprehensive database on inorganic solid phases comprising 190,000 documents.


Crystal structure databases

CODCrystallography Open Database.


Crystallography Open Database includes more than 106,000 entries in CIF format. Each of them contain unit cell parameters, coordinates, a brief literature reference and, when available, atomic displacement parameters (as well as temperature and/or pressure if different from room conditions, etc).