# Ab-initio phonon calculation for CaAl12O19 / P6_3/mmc (194) / materials id 28234

https://mdr.nims.go.jp/datasets/e9589473-1f1d-4dea-8b74-157c538b8f06

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/f83d9d71-9876-410e-a8b7-b1d8da6384a0/download) ([Detail](https://mdr.nims.go.jp/filesets/f83d9d71-9876-410e-a8b7-b1d8da6384a0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/35ac4b18-18b0-4adf-96d6-57c3fcf98aa6/download) ([Detail](https://mdr.nims.go.jp/filesets/35ac4b18-18b0-4adf-96d6-57c3fcf98aa6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0cb615f1-1c58-4122-a6ea-c9c0a7ddf962/download) ([Detail](https://mdr.nims.go.jp/filesets/0cb615f1-1c58-4122-a6ea-c9c0a7ddf962.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/61bec414-b281-4569-bd23-e63cc0c38410/download) ([Detail](https://mdr.nims.go.jp/filesets/61bec414-b281-4569-bd23-e63cc0c38410.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2de47c67-2a31-42c8-ba10-c0aeef9c7d5a/download) ([Detail](https://mdr.nims.go.jp/filesets/2de47c67-2a31-42c8-ba10-c0aeef9c7d5a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34a0ae97-280b-48b3-bd4f-d6b2d318eaac/download) ([Detail](https://mdr.nims.go.jp/filesets/34a0ae97-280b-48b3-bd4f-d6b2d318eaac.md))

## Id

e9589473-1f1d-4dea-8b74-157c538b8f06

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28234

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:58:53.034754Z

## Updated at

2023-05-14T09:47:16.974543Z

## Published at

2023-05-14T14:50:03.919568Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for CaAl12O19 / P6_3/mmc (194) / materials id
    28234
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaAl12O19 / P6_3/mmc (194)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: CaAl12O19
  schema: not_defined
- subject: P6_3/mmc (194)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-28234/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: CaAl12O19
  description: CaAl12O19
  identifier: mp-28234

## Chemical composition

- identifier: mp-28234
  description: CaAl12O19, Z=2

## Structure for specimen

- description: CaAl12O19 / P6_3/mmc (194)
  category_description: CaAl12O19 / P6_3/mmc (194)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: f83d9d71-9876-410e-a8b7-b1d8da6384a0
  filename: band_structure.png
  content_type: image/png
  size: 112387
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- id: 35ac4b18-18b0-4adf-96d6-57c3fcf98aa6
  filename: projected_dos.png
  content_type: image/png
  size: 53247
  md5: cfc3685078d48c2a95dadeef89152d96
- id: 0cb615f1-1c58-4122-a6ea-c9c0a7ddf962
  filename: thermal_properties.png
  content_type: image/png
  size: 29874
  md5: ea010a453773a43317a112027e9d03dd
- id: 61bec414-b281-4569-bd23-e63cc0c38410
  filename: total_dos.png
  content_type: image/png
  size: 26651
  md5: d15cf979ea856d169ba265e0106bb692
- id: 2de47c67-2a31-42c8-ba10-c0aeef9c7d5a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17552
  md5: e7d94984ecce23155223946ea641b292
- id: 34a0ae97-280b-48b3-bd4f-d6b2d318eaac
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1112
  md5: 587d78e05c07eb936ae9f5dcd9625a2a

## Thumbnail

fileset_id: f83d9d71-9876-410e-a8b7-b1d8da6384a0
filename: band_structure.png