# Possible Superconductivity for Layered Metal Boride Carbide Compounds MB<sub>2</sub>C<sub>2</sub> (M = Alkali, Alkaline-Earth, or Rare-Earth Metals)

https://mdr.nims.go.jp/datasets/4d15872d-dada-40fd-98e0-0a01eb565edd

## File

- [Inorg Chem_63_20975_2024_MDR.pdf](https://mdr.nims.go.jp/filesets/a1ca30a1-2de9-4643-ba6c-283485c8e332/download) ([Detail](https://mdr.nims.go.jp/filesets/a1ca30a1-2de9-4643-ba6c-283485c8e332.md))

## Id

4d15872d-dada-40fd-98e0-0a01eb565edd

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-12-03T06:09:07.078465Z

## Updated at

2025-10-22T23:30:15.714996Z

## Published at

2025-10-22T23:18:18.322042Z

## Doi

https://doi.org/10.48505/nims.5086

## First published url

https://doi.org/10.1021/acs.inorgchem.4c02221

## Date published

2024-11-04

## Recorded date published

2024-11-4

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Possible Superconductivity for Layered Metal Boride Carbide Compounds MB<sub>2</sub>C<sub>2</sub>
    (M = Alkali, Alkaline-Earth, or Rare-Earth Metals)
  title_type: original
  lang: en

## Description

- description: The possible emergence of superconductivity in layered metal boride
    carbide compounds MB2C2 (M = Sc, Y, Be, Ca) was investigated using DFT calculations
    upon the topology of the boron–carbon network and the nature of the metal. ScB2C2
    and YB2C2 show metallic and superconductive properties with low critical temperatures
    (Tc). The semi-conducting BeB2C2 compound may show superconductivity upon carrier
    doping with a high Tc of 47.8 K by hole doping – comparable to the structurally
    related MgB2 superconductor –, but with a low Tc by electron doping. In contrast,
    the semi-conducting CaB2C2 compound is predicted to be superconductor by hole
    and electron doping but with low Tcs. These differences arise from the spatial
    distribution of electrons at the Fermi level. For compounds with low Tcs, electrons
    at the Fermi level are localized primarily on B and C &pi; states perpendicular
    to the BC layers, experiencing minimal influence from atomic oscillations, resulting
    in weak electron-phonon interactions. Conversely, for high Tc, electrons are found
    in σ-bonding states, leading to strong electron-phonon interactions. Electrons
    at the Fermi level in boron–carbon σ-bonding states seem to be a prerequisite
    to expect high Tc superconductivity in this kind of compound.
  description_type: abstract
  lang: und

## Creator

- name: Wataru Hayami
  role: author
  orcid: https://orcid.org/0000-0003-0497-8690
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Xavier Rocquefelte
  role: author
- name: Jean-François Halet
  role: author
  orcid: https://orcid.org/0000-0002-2315-4200

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: boron
  schema: not_defined
- subject: carbon
  schema: not_defined
- subject: superconductivity
  schema: not_defined
- subject: B2C2
  schema: not_defined
- subject: layered material
  schema: not_defined

## Rights

- description: This document is the Accepted Manuscript version of a Published Work
    that appeared in final form in Inorganic Chemistry, copyright © 2024 American
    Chemical Society after peer review and technical editing by the publisher. To
    access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.4c02221.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-10-22
end_date: 2025-10-22

## Journal

- title: Inorganic Chemistry
  issn: 1520510X
  volume: '63'
  issue: '44'
  start_page: 20975
  end_page: 20983

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## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



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## Fileset

- id: a1ca30a1-2de9-4643-ba6c-283485c8e332
  filename: Inorg Chem_63_20975_2024_MDR.pdf
  content_type: application/pdf
  size: 3819231
  md5: f4eb822b0b270be3ce42a8fa926c9687

## Thumbnail

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filename: Inorg Chem_63_20975_2024_MDR.pdf