# Ab-initio phonon calculation for PrAl3(BO3)4 / C2/c (15) / materials id 556804

https://mdr.nims.go.jp/datasets/f7869e00-50e4-4ff3-b664-42fe4468e1c5

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d4696de0-356c-471f-87be-741cf9336eed/download) ([Detail](https://mdr.nims.go.jp/filesets/d4696de0-356c-471f-87be-741cf9336eed.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/fb9398b3-1206-42be-943e-e67963e449fb/download) ([Detail](https://mdr.nims.go.jp/filesets/fb9398b3-1206-42be-943e-e67963e449fb.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/916cc8a4-c2e5-45b4-a1aa-2320a898c7ae/download) ([Detail](https://mdr.nims.go.jp/filesets/916cc8a4-c2e5-45b4-a1aa-2320a898c7ae.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/acf37002-6231-4438-a130-1bc3d750e3ca/download) ([Detail](https://mdr.nims.go.jp/filesets/acf37002-6231-4438-a130-1bc3d750e3ca.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5bf972f0-9425-4436-b712-df33aec8d5df/download) ([Detail](https://mdr.nims.go.jp/filesets/5bf972f0-9425-4436-b712-df33aec8d5df.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/574ce3fb-5591-4312-a296-d78d7b3bd7b5/download) ([Detail](https://mdr.nims.go.jp/filesets/574ce3fb-5591-4312-a296-d78d7b3bd7b5.md))

## Id

f7869e00-50e4-4ff3-b664-42fe4468e1c5

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-556804

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:02:13.858483Z

## Updated at

2023-05-14T09:53:40.964168Z

## Published at

2023-05-14T14:42:51.315370Z

## 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 PrAl3(BO3)4 / C2/c (15) / materials id 556804
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for PrAl3(BO3)4 / C2/c (15)
    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: PrAl3(BO3)4
  schema: not_defined
- subject: C2/c (15)
  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-556804/
  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: PrAl3(BO3)4
  description: PrAl3(BO3)4
  identifier: mp-556804

## Chemical composition

- identifier: mp-556804
  description: PrAl3(BO3)4, Z=4

## Structure for specimen

- description: PrAl3(BO3)4 / C2/c (15)
  category_description: PrAl3(BO3)4 / C2/c (15)

## 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: d4696de0-356c-471f-87be-741cf9336eed
  filename: band_structure.png
  content_type: image/png
  size: 67198
  md5: eb8b7538dbb2a862af874b58a60e6a47
- id: fb9398b3-1206-42be-943e-e67963e449fb
  filename: projected_dos.png
  content_type: image/png
  size: 58073
  md5: 3181a9cd1ae0823a2207284ca5b85681
- id: 916cc8a4-c2e5-45b4-a1aa-2320a898c7ae
  filename: thermal_properties.png
  content_type: image/png
  size: 28524
  md5: 7f224ac68f890d4fdc04af104db47787
- id: acf37002-6231-4438-a130-1bc3d750e3ca
  filename: total_dos.png
  content_type: image/png
  size: 27077
  md5: a7295a0996769bcf0d38f2e28d5cfacc
- id: 5bf972f0-9425-4436-b712-df33aec8d5df
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 52700
  md5: 0b960420824540718cbf4de245cec87e
- id: 574ce3fb-5591-4312-a296-d78d7b3bd7b5
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1340
  md5: 0db43c89b0d15007715cc1487acd1b14

## Thumbnail

fileset_id: d4696de0-356c-471f-87be-741cf9336eed
filename: band_structure.png