# Ab-initio phonon calculation for LiMg10AlH24 / P2 (3) / materials id 571132

https://mdr.nims.go.jp/datasets/e77df320-55db-4659-aad5-d958d5c846aa

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3816be41-e4f7-48cb-82ed-b46ca78fb0d6/download) ([Detail](https://mdr.nims.go.jp/filesets/3816be41-e4f7-48cb-82ed-b46ca78fb0d6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/8106b138-e66a-4df6-9437-ee84e9831c8c/download) ([Detail](https://mdr.nims.go.jp/filesets/8106b138-e66a-4df6-9437-ee84e9831c8c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/74e89029-58e3-4f59-9fdc-c4a896cbc0a3/download) ([Detail](https://mdr.nims.go.jp/filesets/74e89029-58e3-4f59-9fdc-c4a896cbc0a3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0d483a3d-7175-4531-978d-1e80b3bc2eb6/download) ([Detail](https://mdr.nims.go.jp/filesets/0d483a3d-7175-4531-978d-1e80b3bc2eb6.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9da8906a-3525-48fb-a69a-f5fc2eea708a/download) ([Detail](https://mdr.nims.go.jp/filesets/9da8906a-3525-48fb-a69a-f5fc2eea708a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef9ea2f0-66b9-4cc0-a821-0bcc8f3e4961/download) ([Detail](https://mdr.nims.go.jp/filesets/ef9ea2f0-66b9-4cc0-a821-0bcc8f3e4961.md))

## Id

e77df320-55db-4659-aad5-d958d5c846aa

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-571132

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:36:09.226178Z

## Updated at

2023-05-14T09:56:47.741439Z

## Published at

2023-05-14T15:12:58.442685Z

## 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 LiMg10AlH24 / P2 (3) / materials id 571132
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiMg10AlH24 / P2 (3)
    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: LiMg10AlH24
  schema: not_defined
- subject: P2 (3)
  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-571132/
  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: LiMg10AlH24
  description: LiMg10AlH24
  identifier: mp-571132

## Chemical composition

- identifier: mp-571132
  description: LiMg10AlH24, Z=1

## Structure for specimen

- description: LiMg10AlH24 / P2 (3)
  category_description: LiMg10AlH24 / P2 (3)

## 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: 3816be41-e4f7-48cb-82ed-b46ca78fb0d6
  filename: band_structure.png
  content_type: image/png
  size: 104233
  md5: bff3a0c98a0df560363b3f8e26046b9c
- id: 8106b138-e66a-4df6-9437-ee84e9831c8c
  filename: projected_dos.png
  content_type: image/png
  size: 67921
  md5: 7e879b474ba0a074b5508a64bf8d8e81
- id: 74e89029-58e3-4f59-9fdc-c4a896cbc0a3
  filename: thermal_properties.png
  content_type: image/png
  size: 31665
  md5: 6fd20e2a69efd8343caefa5200e3a224
- id: 0d483a3d-7175-4531-978d-1e80b3bc2eb6
  filename: total_dos.png
  content_type: image/png
  size: 27274
  md5: 8743b7ceafbc41e5ef8c2ce0e161b117
- id: 9da8906a-3525-48fb-a69a-f5fc2eea708a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 111316
  md5: 20513769c16e624663a1c43299bb5e0c
- id: ef9ea2f0-66b9-4cc0-a821-0bcc8f3e4961
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1172
  md5: b15c85a61cf3981b1fe1daec4d125e43

## Thumbnail

fileset_id: 3816be41-e4f7-48cb-82ed-b46ca78fb0d6
filename: band_structure.png