Topology Augmented with Geometry in the Assembly of Structural Databases: Kagome Intermetallics Article Swipe
Nataliya L. Gulay
,
Dongsheng Wen
,
J. Griffiths
,
Judith Clymo
,
Luke M. Daniels
,
Jonathan Alaria
,
Matthew S. Dyer
,
John B. Claridge
,
Matthew J. Rosseinsky
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1002/advs.202417041
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1002/advs.202417041
Creation of well‐curated databases tailored to specific structural motifs can underpin and drive materials discovery, as the properties of materials are governed by composition and structure. The role of such motifs in directing the intricate interplay between structure and properties is exemplified by intermetallic compounds with structures that contain kagome layers that exhibit a variety of exotic physical states. Two prevailing approaches have previously been applied to identify such materials: evaluation of structural topology or geometry assessment, however, both present limitations if deployed individually. We augment topological screening with geometrical filtering to allow versatile control over the identification of kagome layers. Applying this approach with minimal further constraints labels over 9000 kagome‐containing intermetallics which are assigned to four structural classes, revealing connections between symmetry, composition, direct space structure, and flatband electronic structures in reciprocal space. A machine learning model is used to predict new element combinations that favour the formation of kagome layers. Several highly‐ranked phase fields correspond to known kagome‐containing materials that were absent from the training dataset, demonstrating that the workflow can identify chemistries affording kagome layers. This motivates the extension of the approach beyond kagome to other property‐conferring motifs, such as honeycomb, square planar or triangular plane nets.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/advs.202417041
- https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202417041
- OA Status
- gold
- References
- 76
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4412019513
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4412019513Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/advs.202417041Digital Object Identifier
- Title
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Topology Augmented with Geometry in the Assembly of Structural Databases: Kagome IntermetallicsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-07-04Full publication date if available
- Authors
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Nataliya L. Gulay, Dongsheng Wen, J. Griffiths, Judith Clymo, Luke M. Daniels, Jonathan Alaria, Matthew S. Dyer, John B. Claridge, Matthew J. RosseinskyList of authors in order
- Landing page
-
https://doi.org/10.1002/advs.202417041Publisher landing page
- PDF URL
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202417041Direct link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202417041Direct OA link when available
- Concepts
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Intermetallic, Topology (electrical circuits), Workflow, Computer science, Materials science, Geometry, Database, Mathematics, Combinatorics, Composite material, AlloyTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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