View in EDS

From polyhedra to crystals: a graph-theoretic framework for crystal structure generation.

Saved in:
Bibliographic Details
Title: From polyhedra to crystals: a graph-theoretic framework for crystal structure generation.
Authors: Yokoyama, Tomoyasu1 (AUTHOR) yokoyama.tomoyasu@jp.panasonic.com, Ichikawa, Kazuhide1 (AUTHOR), Naito, Hisashi2 (AUTHOR)
Source: CrystEngComm. 4/20/2026, Vol. 28 Issue 15, p2293-2304. 12p.
Subjects: Polyhedra, Crystal lattices, Permittivity, Graph theory, Ionic conductivity, Tessellations (Mathematics), Physics
Abstract: Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure prediction methods rely on random structure generation and do not explicitly incorporate polyhedral tiling, limiting their efficiency and interpretability. In this highlight, we introduced a novel crystal structure generation method based on discrete geometric analysis of polyhedral information. The geometry and topology of space-filling polyhedra are encoded as a dual periodic graph, and the corresponding crystal structure is obtained via the standard realization of this graph. We demonstrate the effectiveness of our approach by reconstructing face-centered cubic (FCC), hexagonal close-packed (HCP), and body-centered cubic (BCC) structures from their dual periodic graphs. This method offers a new pathway for systematically generating crystal structures based on target polyhedra, potentially accelerating the discovery of novel materials for applications in electronics, energy storage, and beyond. [ABSTRACT FROM AUTHOR]
Copyright of CrystEngComm is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 193088484
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: From polyhedra to crystals: a graph-theoretic framework for crystal structure generation.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Yokoyama%2C+Tomoyasu%22">Yokoyama, Tomoyasu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> yokoyama.tomoyasu@jp.panasonic.com</i><br /><searchLink fieldCode="AR" term="%22Ichikawa%2C+Kazuhide%22">Ichikawa, Kazuhide</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Naito%2C+Hisashi%22">Naito, Hisashi</searchLink><relatesTo>2</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22CrystEngComm%22">CrystEngComm</searchLink>. 4/20/2026, Vol. 28 Issue 15, p2293-2304. 12p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Polyhedra%22">Polyhedra</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+lattices%22">Crystal lattices</searchLink><br /><searchLink fieldCode="DE" term="%22Permittivity%22">Permittivity</searchLink><br /><searchLink fieldCode="DE" term="%22Graph+theory%22">Graph theory</searchLink><br /><searchLink fieldCode="DE" term="%22Ionic+conductivity%22">Ionic conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Tessellations+%28Mathematics%29%22">Tessellations (Mathematics)</searchLink><br /><searchLink fieldCode="DE" term="%22Physics%22">Physics</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure prediction methods rely on random structure generation and do not explicitly incorporate polyhedral tiling, limiting their efficiency and interpretability. In this highlight, we introduced a novel crystal structure generation method based on discrete geometric analysis of polyhedral information. The geometry and topology of space-filling polyhedra are encoded as a dual periodic graph, and the corresponding crystal structure is obtained via the standard realization of this graph. We demonstrate the effectiveness of our approach by reconstructing face-centered cubic (FCC), hexagonal close-packed (HCP), and body-centered cubic (BCC) structures from their dual periodic graphs. This method offers a new pathway for systematically generating crystal structures based on target polyhedra, potentially accelerating the discovery of novel materials for applications in electronics, energy storage, and beyond. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of CrystEngComm is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=193088484
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1039/d5ce01176k
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 12
        StartPage: 2293
    Subjects:
      – SubjectFull: Polyhedra
        Type: general
      – SubjectFull: Crystal lattices
        Type: general
      – SubjectFull: Permittivity
        Type: general
      – SubjectFull: Graph theory
        Type: general
      – SubjectFull: Ionic conductivity
        Type: general
      – SubjectFull: Tessellations (Mathematics)
        Type: general
      – SubjectFull: Physics
        Type: general
    Titles:
      – TitleFull: From polyhedra to crystals: a graph-theoretic framework for crystal structure generation.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Yokoyama, Tomoyasu
      – PersonEntity:
          Name:
            NameFull: Ichikawa, Kazuhide
      – PersonEntity:
          Name:
            NameFull: Naito, Hisashi
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 20
              M: 04
              Text: 4/20/2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 14668033
          Numbering:
            – Type: volume
              Value: 28
            – Type: issue
              Value: 15
          Titles:
            – TitleFull: CrystEngComm
              Type: main
ResultId 1