# Stable HCP high-entropy alloys identified by knowledge-based screening and valence electron concentration criteria

https://mdr.nims.go.jp/datasets/6fbbd2cf-3c7c-438b-8c37-b13eba2391de

## File

- [ComputMaterSci267(2026)114584.pdf](https://mdr.nims.go.jp/filesets/8ef1a377-2bc6-4042-a4e1-7e9a7a56c949/download) ([Detail](https://mdr.nims.go.jp/filesets/8ef1a377-2bc6-4042-a4e1-7e9a7a56c949.md))

## Id

6fbbd2cf-3c7c-438b-8c37-b13eba2391de

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-08-28T02:13:58.858720Z

## Updated at

2026-08-28T05:13:38.218493Z

## Published at

2026-08-28T07:29:20.453002Z

## Doi



## First published url

https://doi.org/10.1016/j.commatsci.2026.114584

## Date published

2026-02-26

## Recorded date published

2026-3

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Stable HCP high-entropy alloys identified by knowledge-based screening and
    valence electron concentration criteria
  title_type: original
  lang: en

## Description

- description: "Although extensive research has been conducted on High-Entropy Alloys
    (HEAs) with face-centered cubic (FCC) and body-centered cubic (BCC) structures,
    the formation conditions and stability of HEAs with hexagonal close packed (HCP)
    structures remain less explored compared to their cubic counterparts. Comprehensive
    exploration of HEAs requires efficient and reliable methods to assess structural
    stability across a vast compositional space comprising multiple metallic elements.
    In this study, we investigated 40,920 equi-molar quaternary alloys, generated
    by selecting arbitrary combinations of four elements from a pool of 33. Metallurgical
    screening was performed based on criteria including atomic radius and electronegativity
    differences among constituent elements, enthalpy–entropy competition, and mixing
    enthalpy calculated using the semi-empirical Miedema model. This screening identified
    1005 compositions with the potential to form random solid solutions (RSS). \r\nFor
    these candidates, first-principles calculations were conducted to evaluate the
    RSS formation energies for FCC, BCC, and HCP structures, thereby determining the
    most stable crystal structure for each composition. The results revealed a clear
    correlation between valence electron concentration (VEC) and the distribution
    of crystal structures. Notably, HCP structures were frequently observed not only
    in the intermediate VEC range between those favoring BCC and FCC, but also in
    low-VEC regions around 3 and high-VEC regions exceeding 10. This trend closely
    mirrors the VEC-dependent structural preferences of individual 4d and 5d transition
    metals, suggesting that the intrinsic crystal structures of constituent elements
    may be preserved in HEAs. \r\nOur findings provide a systematic dataset of HCP
    stability within the VEC framework and offer a baseline for the development of
    multicomponent alloys. \r\n"
  description_type: abstract
  lang: und

## Creator

- name: Hiroshi Mizuseki
  role: author
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
- name: Kenta Hongo
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: high entropy alloy
  schema: not_defined
- subject: high throughput first-principles calculation
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/
  date_licensed: 2026-03-18

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Computational Materials Science
  issn: '09270256'
  volume: '267'
  article_number: '114584'

## Conference



## Related item



## Funding

- identifier: 2021K2A9A2A0700009311
  funder_name: National Research Foundation of Korea
- identifier: 26E0223
  funder_name: Korea Institute of Science and Technology
- identifier: 2E33211
  funder_name: Korea Institute of Science and Technology
- identifier: 2N64240
  funder_name: Korea Institute of Science and Technology
- identifier: 2N62110
  funder_name: Korea Institute of Science and Technology
- identifier: 2E33861
  funder_name: Korea Institute of Science and Technology
- identifier: 202412-SCKXX-0508
  funder_name: Institute for Materials Research, Tohoku University
- identifier: 202312-SCKXX-0502
  funder_name: Institute for Materials Research, Tohoku University
- identifier: 24K01149
  funder_name: Japan Society for the Promotion of Science
- identifier: JP23H04623
  funder_name: Japan Society for the Promotion of Science
- identifier: JP19H05169
  funder_name: Japan Society for the Promotion of Science
- identifier: FA2386-22-1-4065
  funder_name: Air Force Office of Scientific Research
- identifier: FA2386-20-1-4036
  funder_name: Air Force Office of Scientific Research

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## Specimen



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## Fileset

- id: 8ef1a377-2bc6-4042-a4e1-7e9a7a56c949
  filename: ComputMaterSci267(2026)114584.pdf
  content_type: application/pdf
  size: 1328990
  md5: c57da31f7c33f55820d0463400e19818

## Thumbnail

fileset_id: 8ef1a377-2bc6-4042-a4e1-7e9a7a56c949
filename: ComputMaterSci267(2026)114584.pdf