# Ab-initio phonon calculation for Sr4NdNb2Al3O15 / R-3m (166) / materials id 677283

https://mdr.nims.go.jp/datasets/d390145d-9036-414f-9107-f938084b9156

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3fb5142b-5421-47bb-9115-9a0f737c44c7/download) ([Detail](https://mdr.nims.go.jp/filesets/3fb5142b-5421-47bb-9115-9a0f737c44c7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4d1645ef-051c-4b36-ae9a-6ac103edcf93/download) ([Detail](https://mdr.nims.go.jp/filesets/4d1645ef-051c-4b36-ae9a-6ac103edcf93.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d3051a8b-9f12-484a-906e-12ece75ce0f1/download) ([Detail](https://mdr.nims.go.jp/filesets/d3051a8b-9f12-484a-906e-12ece75ce0f1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1f0e9598-efe5-489e-8a95-c79e9245d11b/download) ([Detail](https://mdr.nims.go.jp/filesets/1f0e9598-efe5-489e-8a95-c79e9245d11b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9baf2331-cd81-4d10-8d21-c44ad5a2a618/download) ([Detail](https://mdr.nims.go.jp/filesets/9baf2331-cd81-4d10-8d21-c44ad5a2a618.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce084dd2-712c-4d68-8c23-9e4e70075860/download) ([Detail](https://mdr.nims.go.jp/filesets/ce084dd2-712c-4d68-8c23-9e4e70075860.md))

## Id

d390145d-9036-414f-9107-f938084b9156

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-677283

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:05:33.165346Z

## Updated at

2023-05-14T09:57:42.291033Z

## Published at

2023-05-14T14:54:45.540878Z

## 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 Sr4NdNb2Al3O15 / R-3m (166) / materials
    id 677283
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr4NdNb2Al3O15 / R-3m (166)
    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: Sr4NdNb2Al3O15
  schema: not_defined
- subject: R-3m (166)
  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-677283/
  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: Sr4NdNb2Al3O15
  description: Sr4NdNb2Al3O15
  identifier: mp-677283

## Chemical composition

- identifier: mp-677283
  description: Sr4NdNb2Al3O15, Z=6

## Structure for specimen

- description: Sr4NdNb2Al3O15 / R-3m (166)
  category_description: Sr4NdNb2Al3O15 / R-3m (166)

## 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: 3fb5142b-5421-47bb-9115-9a0f737c44c7
  filename: band_structure.png
  content_type: image/png
  size: 102745
  md5: 8213b303351fb87b00faea6d88261733
- id: 4d1645ef-051c-4b36-ae9a-6ac103edcf93
  filename: projected_dos.png
  content_type: image/png
  size: 40187
  md5: ab8f15d8ee98869599216ccf2b9a7f85
- id: d3051a8b-9f12-484a-906e-12ece75ce0f1
  filename: thermal_properties.png
  content_type: image/png
  size: 28665
  md5: f2ac5c35f3e47df9f1378541e3d3d107
- id: 1f0e9598-efe5-489e-8a95-c79e9245d11b
  filename: total_dos.png
  content_type: image/png
  size: 23354
  md5: 84df6106c097f62d69f37c6d3295b31b
- id: 9baf2331-cd81-4d10-8d21-c44ad5a2a618
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 51232
  md5: f98be0823580e629e13df78ee2bab096
- id: ce084dd2-712c-4d68-8c23-9e4e70075860
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1836
  md5: 3772aa5268f459f0b6a63f3f94aa99e4

## Thumbnail

fileset_id: 3fb5142b-5421-47bb-9115-9a0f737c44c7
filename: band_structure.png