694 New 2D Materials Identified from 48,504 Crystal Structures

Pavel N. Zolotarev developed a computational method to identify exfoliable 2D materials from bulk crystals. The method was applied to 48,504 preselected experimental crystal structures, uncovering 694 previously unreported 2D materials belonging to 530 structural prototypes. The dataset, last updated in May 2026, includes structural and electronic property estimates for the isolated layers.

Use Cases

• Screen bulk crystal databases for exfoliable 2D materials based on the described Voronoi partition and bond valence method.
• Estimate interlayer binding energy as a screening parameter for material synthesis based on the approximate energy calculation.
• Identify novel structural prototypes for 2D materials based on the 530 different prototypes reported.
• Validate computational material discovery methods against the 694 newly identified candidate materials.

Strengths

• The dataset is derived from a large set of 48,504 preselected experimental crystal structures.
• It identifies 694 previously unreported 2D materials, providing a substantial list of new candidates.
• The method was validated against literature and ab initio results, suggesting reliability for layer identification.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The interlayer binding energy is an approximate estimate, suitable for screening but not precise calculation.

Provenance

Source

figshare

Collection Method

Computational analysis of crystal structures using a graph construction via Voronoi partition and bond valence theory.

Freshness

Last updated 2026-05-05 19:16:02