# Symmetry classification of 2D materials: layer groups versus space groups

https://mdr.nims.go.jp/datasets/c48153ac-101f-45d6-af99-27c9031acee6

## File

- [Fu_2024_2D_Mater._11_035009.pdf](https://mdr.nims.go.jp/filesets/35521e49-1b4e-42d9-8fe4-3c9a85da6ead/download) ([Detail](https://mdr.nims.go.jp/filesets/35521e49-1b4e-42d9-8fe4-3c9a85da6ead.md))

## Id

c48153ac-101f-45d6-af99-27c9031acee6

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-20T01:23:15.368142Z

## Updated at

2024-08-21T07:30:34.009869Z

## Published at

2024-08-21T07:30:34.083268Z

## Doi



## First published url

https://doi.org/10.1088/2053-1583/ad3e0c

## Date published

2024-07-01

## Recorded date published

2024-7-1

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Symmetry classification of 2D materials: layer groups versus space groups'
  title_type: original
  lang: en

## Description

- description: The symmetry of a crystal structure with a three dimensional (3D) lattice
    can be classified by one of the 230 space group types. For some types of crystals,
    e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate
    to assume a 2D lattice. With this assumption the structure can be classified by
    one of the 80 layer group types. We have implemented an algorithm to determine
    the layer group type of a 3D structure with a 2D lattice, and applied it to more
    than 15 000 monolayer structures in the Computational 2D Materials (C2DB) database.
    We compare the classification of monolayers by layer groups and space groups,
    respectively. The latter is defined as the space group of the 3D bulk structure
    obtained by repeating the monolayer periodically in the direction perpendicular
    to the 2D lattice (AA-stacking). By this correspondence, nine pairs of layer group
    types are mapped to the same space group type due to the inability of the space
    group to distinguish the in-plane and out-of-plane axes. In total 18% of the monolayers
    in the C2DB belong to one of these layer group pairs and are thus not properly
    classified by the space group type. Our result shows that classifying 2D materials
    via layer groups is more accurate and outperforms the commonly used space group
    classification scheme.
  description_type: abstract
  lang: und

## Creator

- name: Jingheng Fu
  role: author
- name: Mikael Kuisma
  role: author
- name: Ask Hjorth Larsen
  role: author
- name: Kohei Shinohara
  role: author
- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
- name: Kristian S Thygesen
  role: author

## Contact agent



## Publisher

organization: IOP Publishing

## Managing organization



## Keyword

- subject: Layer group
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: 2D Materials
  issn: '20531583'
  volume: '11'
  issue: '3'
  article_number: '035009'

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 35521e49-1b4e-42d9-8fe4-3c9a85da6ead
  filename: Fu_2024_2D_Mater._11_035009.pdf
  content_type: application/pdf
  size: 1648836
  md5: 0f70bc5eba020ee8833c85dd333b15d9

## Thumbnail

fileset_id: 35521e49-1b4e-42d9-8fe4-3c9a85da6ead
filename: Fu_2024_2D_Mater._11_035009.pdf