# Dataset of B2-structured ternary alloys for magnetic moment, Curie temperature, and spin polarization calculated by KKR-CPA (AkaiKKR)

https://mdr.nims.go.jp/datasets/2a56d6ae-f052-4b57-a997-1c02edfc4029

## File

- [description.docx](https://mdr.nims.go.jp/filesets/9d4d6f2e-0948-42b0-806f-61a90c230690/download) ([Detail](https://mdr.nims.go.jp/filesets/9d4d6f2e-0948-42b0-806f-61a90c230690.md))
- [all_data.csv](https://mdr.nims.go.jp/filesets/fdc4ea86-f1d5-4540-bac1-260089be561d/download) ([Detail](https://mdr.nims.go.jp/filesets/fdc4ea86-f1d5-4540-bac1-260089be561d.md))

## Id

2a56d6ae-f052-4b57-a997-1c02edfc4029

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-02-07T03:04:33.118133Z

## Updated at

2025-03-12T23:30:08.249917Z

## Published at

2025-03-12T23:30:09.470800Z

## Doi

https://doi.org/10.48505/nims.5364

## First published url



## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection



## Title

- title: Dataset of B2-structured ternary alloys for magnetic moment, Curie temperature,
    and spin polarization calculated by KKR-CPA (AkaiKKR)
  title_type: original
  lang: en

## Description

- description: "To collect the data of magnetic ternary alloys with B2 structure,
    we made high-throughput ab initio calculations—density functional theory (DFT)
    calculations based on Green’s function—using the Korringa–Kohn–Rostoker coherent-potential
    approximation (KKR-CPA) method implemented in the AkaiKKR software. \r\nThe B2
    crystal structure is shown in Figure 1(a) in \"description.docx\", comprising
    two different sites denoted as X and Y in red and blue, respectively. The X and
    Y sites are populated by elements from the red and blue regions of the periodic
    table, respectively, as illustrated in Figure 1(b) in \"description.docx\". X
    sites are populated by one or two elements selected from {Li, Mg, Ti, V, Mn, Fe,
    Co, Ni, Cu, Ru, Rh, Pd, Ag, Cd, Ir, Pt, and Au}, while Y sites are populated by
    one or two elements selected from {Li, Be, B, Mg, Al, Si, Sc, Ti, V, Cr, Mn, Fe,
    Co, Ni, Cu, Zn, Ga, Ge, As, Y, Zr, Nb, Mo, Ru, Ag, In, Sn, Sb, Hf, Ta, W, Pt,
    and Pb}. One of these sites is disordered and contains two elements (atom1 and
    atom2 in the csv file), whereas the other site contains one element (atom3 in
    the csv file). This study only considers ternary alloys containing either Fe,
    Co, or Ni elements and thus comprises a dataset of approximately 17,000 magnetic
    ternary alloys."
  description_type: abstract
  lang: en

## Creator

- name: Yuma Iwasaki
  role: depositor
  orcid: https://orcid.org/0000-0002-7117-277X
  organization: National Institute for Materials Science
  department: Center for Basic Research on Materials

## Contact agent



## Publisher

organization: NIMS

## Managing organization



## Keyword

- subject: magnetic moment
  schema: not_defined
- subject: Curie temperature
  schema: not_defined
- subject: Spin polarization
  schema: not_defined
- subject: alloy
  schema: not_defined
- subject: B2
  schema: not_defined

## Rights

- identifier: http://creativecommons.org/publicdomain/zero/1.0/legalcode

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal



## Conference



## Related item



## Funding

- identifier: JPMJCR21O1
  funder_name: JST-CREST

## 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: 9d4d6f2e-0948-42b0-806f-61a90c230690
  filename: description.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 112125
  md5: 9962e894def80647007672bf99783edb
- id: fdc4ea86-f1d5-4540-bac1-260089be561d
  filename: all_data.csv
  content_type: text/csv
  size: 772890
  md5: 6eab95a1e1514a36c2a10b4ac7823b04

## Thumbnail

fileset_id: fdc4ea86-f1d5-4540-bac1-260089be561d
filename: all_data.csv