# Combination of recommender system and single-particle diagnosis for accelerated discovery of novel nitrides

https://mdr.nims.go.jp/datasets/531d69d9-bd75-4fe6-a22d-ad3899fa8825

## File

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- [5.0049981.pdf](https://mdr.nims.go.jp/filesets/3d360c6a-04be-47ce-8768-4760520136d1/download) ([Detail](https://mdr.nims.go.jp/filesets/3d360c6a-04be-47ce-8768-4760520136d1.md))

## Id

531d69d9-bd75-4fe6-a22d-ad3899fa8825

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2021-08-05T16:24:15.247751Z

## Updated at

2024-01-05T13:12:06.677282Z

## Published at

2021-08-12T16:20:00.221718Z

## Doi

https://doi.org/10.48505/nims.3044

## First published url

https://doi.org/10.1063/5.0049981

## Date published

2021-06-14

## Recorded date published

2021-6-14

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Combination of recommender system and single-particle diagnosis for accelerated
    discovery of novel nitrides
  title_type: original
  lang: en

## Description

- description: Discovery of new compounds from wide chemical space is attractive for
    materials researchers. However, theoretical prediction and validation experiments
    have not been systematically integrated. Here, we demonstrate that a new combined
    approach is powerful to accelerate the discovery rate of new compounds significantly,
    which should be useful for exploration of wide chemical space in general. A recommender
    system for chemically relevant composition is constructed by machine learning
    of Inorganic Crystal Structure Database (ICSD) using chemical compositional descriptors.
    Synthesis and identification experiments are made at the chemical compositions
    with high recommendation scores by the single-particle diagnosis method. Two new
    compounds, La4Si3AlN9 and La26Si41N80O, and two new variants (isomorphic substitutions)
    of known compounds, La7Si6N15 and La4Si5N10O, are successfully discovered. Finally,
    density functional theory calculations are conducted for La4Si3AlN9 to confirm
    the energetic and dynamical stability and to reveal its atomic arrangement.
  description_type: abstract
  lang: en

## Creator

- name: KOYAMA, Yukinori
  role: author
  orcid: https://orcid.org/0000-0002-7090-4430
- name: SEKO, Atsuto
  role: author
  orcid: https://orcid.org/0000-0002-2473-3837
- name: TANAKA, Isao
  role: author
  orcid: https://orcid.org/0000-0002-4616-118X
- name: FUNAHASHI, Shiro
  role: author
  orcid: https://orcid.org/0000-0002-9381-3603
- name: HIROSAKI, Naoto
  role: author
  orcid: https://orcid.org/0000-0001-9218-9557

## Contact agent



## Publisher

organization: AIP Publishing

## Managing organization



## Keyword

- subject: materials informatics
  schema: not_defined
- subject: density functional theory calculation
  schema: not_defined
- subject: materials search
  schema: not_defined

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  filename: JCP21-AR-COMMA2021-00971.pdf
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## Thumbnail

fileset_id: 5a510d2f-7d1a-420c-b7ef-6ed06ed65a97
filename: JCP21-AR-COMMA2021-00971.pdf