# LAX phases: A family of novel stable layered materials, informatics‐based discovery

https://mdr.nims.go.jp/datasets/76562c17-1005-4caa-82a0-29c19c2896b0

## File

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## Id

76562c17-1005-4caa-82a0-29c19c2896b0

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-02-21T04:49:50.834512Z

## Updated at

2025-02-23T13:51:28.989683Z

## Published at

2025-02-23T13:51:29.059584Z

## Doi



## First published url

https://doi.org/10.1002/inf2.12664

## Date published

2025-02-17

## Recorded date published

2025-7

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: "<scp>LAX</scp> phases: A family of novel stable layered materials, informatics‐based
    discovery"
  title_type: original
  lang: en

## Description

- description: Ternary MAX phases, characterized by the chemical formula M₂AX, represent
    a group of layered materials with hexagonal lattices. These MAX phases have been
    the subject of extensive experimental and theoretical studies. Formation energy
    and thermodynamic calculations indicate that MAX phases containing late transition
    metals, such as Rh, Ru, Pt, Pd, Co, and Ni, are unlikely to form. Here, we introduce
    an alternative family of orthorhombic and monoclinic materials, the LAX phases,
    which exhibit similarities to MAX phases in terms of their layered structure and
    A and X elements. However, LAX materials incorporate late transition metals in
    place of the early transition metals. Advanced techniques for predicting the crystal
    structure of materials, coupled with data-driven materials research and machine
    learning algorithms, were employed to investigate the stable structures containing
    transition metals from the last groups of the d-block elements. The analyses revealed
    207 ternary LAX systems that demonstrate robust stability against decomposition,
    with 100 of these systems showing dynamic stability. An in-depth examination of
    the top 10 structures revealed five LAX systems that are phase stable and exhibit
    superior mechanical properties, outperforminMAX phase counterparts in Young's
    modulus, stiffness, and hardness. These findings indicate that many LAX phase
    structures are viable candidates for future synthesis, highlighting the potential
    of heuristic-based structure searches in material discovery.
  description_type: abstract
  lang: und

## Creator

- name: Ehsan Alibagheri
  role: author
  orcid: https://orcid.org/0009-0001-3005-3088
- name: Mohammad Khazaei
  role: author
  orcid: https://orcid.org/0000-0001-5093-1610
- name: Mehdi Estili
  role: author
  orcid: https://orcid.org/0000-0003-1465-8148
- name: Alireza Seyfi
  role: author
- name: Hiroshi Mizoguchi
  role: author
  orcid: https://orcid.org/0000-0002-0992-7449
- name: Kaoru Ohno
  role: author
- name: Hideo Hosono
  role: author
  orcid: https://orcid.org/0000-0001-9260-6728
- name: S. Mehdi Vaez Allaei
  role: author
  orcid: https://orcid.org/0000-0002-4713-3818

## Contact agent



## Publisher

organization: Wiley

## Managing organization



## Keyword

- subject: evolutionary algorithm, LAX phases, machine learning, materials discovery,
    materials informatics, MAX phases
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: InfoMat
  issn: '25673165'

## Conference



## Related item



## Funding

- identifier: '4025794'
  funder_name: Iran National Science Foundation
- identifier: 24K08211
  funder_name: Japan Society for the Promotion of Science

## Instrument



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## Measurement method



## Specimen



## Chemical composition



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## Fileset

- id: c869b7a8-45f1-48c6-82b2-91b08b807cb1
  filename: InfoMat 2025.pdf
  content_type: application/pdf
  size: 1198687
  md5: 741271b96801a73e81fe82f198694b52

## Thumbnail

fileset_id: c869b7a8-45f1-48c6-82b2-91b08b807cb1
filename: InfoMat 2025.pdf