# Ab-initio phonon calculation for Al3Pb5F19 / I4cm (108) / materials id 541732

https://mdr.nims.go.jp/datasets/ffc2fdae-4438-4a37-9d3d-5091658a9518

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/e779c48f-9e3a-48f0-9d7d-faeb5070f07c/download) ([Detail](https://mdr.nims.go.jp/filesets/e779c48f-9e3a-48f0-9d7d-faeb5070f07c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2d700f1c-cd91-45f0-badf-096ec10f6a83/download) ([Detail](https://mdr.nims.go.jp/filesets/2d700f1c-cd91-45f0-badf-096ec10f6a83.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b8833501-ba0b-4119-b83a-2e4fe03d3221/download) ([Detail](https://mdr.nims.go.jp/filesets/b8833501-ba0b-4119-b83a-2e4fe03d3221.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3cde1eec-9d32-4739-84bf-9118e6bfcc69/download) ([Detail](https://mdr.nims.go.jp/filesets/3cde1eec-9d32-4739-84bf-9118e6bfcc69.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/724411d8-0756-48d0-9a44-930175e2db27/download) ([Detail](https://mdr.nims.go.jp/filesets/724411d8-0756-48d0-9a44-930175e2db27.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a127e8f2-6f6c-467b-92dc-e5ed5a979c44/download) ([Detail](https://mdr.nims.go.jp/filesets/a127e8f2-6f6c-467b-92dc-e5ed5a979c44.md))

## Id

ffc2fdae-4438-4a37-9d3d-5091658a9518

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-541732

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:41:29.806532Z

## Updated at

2023-05-14T09:43:40.949687Z

## Published at

2023-05-14T14:52:52.071918Z

## 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 Al3Pb5F19 / I4cm (108) / materials id 541732
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Al3Pb5F19 / I4cm (108)
    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: Al3Pb5F19
  schema: not_defined
- subject: I4cm (108)
  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-541732/
  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: Al3Pb5F19
  description: Al3Pb5F19
  identifier: mp-541732

## Chemical composition

- identifier: mp-541732
  description: Al3Pb5F19, Z=4

## Structure for specimen

- description: Al3Pb5F19 / I4cm (108)
  category_description: Al3Pb5F19 / I4cm (108)

## 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: e779c48f-9e3a-48f0-9d7d-faeb5070f07c
  filename: band_structure.png
  content_type: image/png
  size: 76914
  md5: 6ca153d01613f213076fbd875f0da714
- id: 2d700f1c-cd91-45f0-badf-096ec10f6a83
  filename: projected_dos.png
  content_type: image/png
  size: 57064
  md5: cc600b36b7c7036b7e52adc7f62694fe
- id: b8833501-ba0b-4119-b83a-2e4fe03d3221
  filename: thermal_properties.png
  content_type: image/png
  size: 26600
  md5: c4e623f8e83987171fcc5a34f7123d7a
- id: 3cde1eec-9d32-4739-84bf-9118e6bfcc69
  filename: total_dos.png
  content_type: image/png
  size: 29490
  md5: 136b2ac41d3337d1c2f668fdfcba0d9e
- id: 724411d8-0756-48d0-9a44-930175e2db27
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 49300
  md5: c09cea440649015e61a13ec237322e5c
- id: a127e8f2-6f6c-467b-92dc-e5ed5a979c44
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1376
  md5: ba334d884b36c410a4f3eef14b9498a1

## Thumbnail

fileset_id: e779c48f-9e3a-48f0-9d7d-faeb5070f07c
filename: band_structure.png