Report of the working group on crystal phase identifiers

Area of Science:

• Crystallography and Materials Science
• Chemical Informatics

Background:

• Unique identification of crystalline phases is crucial for materials science and chemistry.
• Existing identification methods may lack comprehensive data or standardization.

Purpose of the Study:

• To propose a novel, multi-component system for uniquely identifying crystalline phases.
• To ensure the proposed identifier is compatible with existing chemical identification standards.

Main Methods:

• Development of a layered identifier structure.
• Inclusion of key crystallographic and chemical properties: chemical formula, state of matter, space-group number, and Wyckoff sequence.
• Design for integration with the International Chemical Identifier (InChI).

Main Results:

• A robust crystalline phase identifier composed of distinct, informative layers.
• The identifier contains sufficient data for unambiguous phase recognition.
• The structure is amenable to incorporation into the IUPAC International Chemical Identifier (InChI).

Conclusions:

• The proposed layered identifier offers a standardized and comprehensive method for crystalline phase identification.
• Compatibility with InChI facilitates data exchange and integration within chemical information systems.
• This approach enhances the precision and discoverability of crystallographic data.