Inorganic Crystal Structure Database with 180,000 Materials

SRD 84 ICSD contains crystallographic data for over 180,000 non-organic materials, including inorganics, ceramics, minerals, and metals. The database is produced by FIZ Karlsruhe and NIST, with entries published from 1913 to the present and updated biannually. It provides atomic-position information, unit cell parameters, and reliability indices for phase identification via diffraction patterns.

Use Cases

• Identify crystalline phases by matching experimental diffraction patterns to unit cell and space group data.
• Analyze trends in atomic coordinates and site occupation across different mineral or metal families.
• Train models to predict oxidation states or thermal parameters from chemical formula and crystallographic parameters.
• Build a search system for materials discovery using compound designations like chemical name, formula, and mineral name.

Strengths

• Over 180,000 entries of non-organic materials, providing a substantial foundation for materials informatics.
• Data spans from 1913 to present, offering a long-term historical record of inorganic crystal structures.
• Entries include critically evaluated crystallographic parameters such as unit cell, space group, and atomic coordinates.
• Biannual updates add 2,000 to 10,000 new or re-evaluated entries, ensuring ongoing expansion.

Limitations

• The dataset is specialized for inorganic materials, excluding organic and biological crystal structures.
• Access and use may be governed by a specific license (other-license-specified) requiring review.
• Sample data and specific column definitions are not provided in the input, complicating initial schema understanding.

Provenance

Source

Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST).

Collection Method

Critically evaluated compilation from published scientific literature.

Time Range

1913 through present.

Freshness

Updated twice a year; last updated 2022-07-29.

Geography

Global (materials research published worldwide).