# Ab-initio phonon calculation for SrAlH5 / P2_12_12_1 (19) / materials id 568450

https://mdr.nims.go.jp/datasets/8c2a6046-fe70-4670-a152-3c9e4f18b0e4

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/1339620d-3de5-41ee-9604-c97440872fb9/download) ([Detail](https://mdr.nims.go.jp/filesets/1339620d-3de5-41ee-9604-c97440872fb9.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c1ffa4f9-75c5-4410-aebf-8ecb0bd35028/download) ([Detail](https://mdr.nims.go.jp/filesets/c1ffa4f9-75c5-4410-aebf-8ecb0bd35028.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/61a5117c-5e67-46fd-9db8-4f3fc9ea05e9/download) ([Detail](https://mdr.nims.go.jp/filesets/61a5117c-5e67-46fd-9db8-4f3fc9ea05e9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c2fb5abe-22fc-478c-ad90-80f754aa9ae3/download) ([Detail](https://mdr.nims.go.jp/filesets/c2fb5abe-22fc-478c-ad90-80f754aa9ae3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6eefc40-b5eb-4ea8-b00d-d961893213de/download) ([Detail](https://mdr.nims.go.jp/filesets/e6eefc40-b5eb-4ea8-b00d-d961893213de.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c7566bb-1b5a-46ea-b2b9-908db973e427/download) ([Detail](https://mdr.nims.go.jp/filesets/3c7566bb-1b5a-46ea-b2b9-908db973e427.md))

## Id

8c2a6046-fe70-4670-a152-3c9e4f18b0e4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-568450

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:28:25.038033Z

## Updated at

2023-05-14T09:45:52.929713Z

## Published at

2023-05-14T14:47:00.716761Z

## 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 SrAlH5 / P2_12_12_1 (19) / materials id
    568450
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrAlH5 / P2_12_12_1 (19)
    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: SrAlH5
  schema: not_defined
- subject: P2_12_12_1 (19)
  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-568450/
  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: SrAlH5
  description: SrAlH5
  identifier: mp-568450

## Chemical composition

- identifier: mp-568450
  description: SrAlH5, Z=4

## Structure for specimen

- description: SrAlH5 / P2_12_12_1 (19)
  category_description: SrAlH5 / P2_12_12_1 (19)

## 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: 1339620d-3de5-41ee-9604-c97440872fb9
  filename: band_structure.png
  content_type: image/png
  size: 83539
  md5: 275bff330a9fbdd5fe97117d48857167
- id: c1ffa4f9-75c5-4410-aebf-8ecb0bd35028
  filename: projected_dos.png
  content_type: image/png
  size: 41170
  md5: 7c2df9360312a2bf5ea14f8da7b885a4
- id: 61a5117c-5e67-46fd-9db8-4f3fc9ea05e9
  filename: thermal_properties.png
  content_type: image/png
  size: 29110
  md5: d17c6d92db186807f453c4d974926469
- id: c2fb5abe-22fc-478c-ad90-80f754aa9ae3
  filename: total_dos.png
  content_type: image/png
  size: 27242
  md5: 00d0cf45fab9e47f0d48ae8923c4878c
- id: e6eefc40-b5eb-4ea8-b00d-d961893213de
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 45220
  md5: a6ddb8f4ff076d74fdb27a7c15b9deec
- id: 3c7566bb-1b5a-46ea-b2b9-908db973e427
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1080
  md5: ab3d201d6450942e12141062421bbcf8

## Thumbnail

fileset_id: 1339620d-3de5-41ee-9604-c97440872fb9
filename: band_structure.png