# Ab-initio phonon calculation for Bi2PbSe4 / R-3m (166) / materials id 675543

https://mdr.nims.go.jp/datasets/d583f053-6bc1-49bc-8a97-d8cac04e0334

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/17974637-d4d3-4617-bcba-bd5996ccddeb/download) ([Detail](https://mdr.nims.go.jp/filesets/17974637-d4d3-4617-bcba-bd5996ccddeb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/69bbd737-def7-4e11-a944-b859f9794ee7/download) ([Detail](https://mdr.nims.go.jp/filesets/69bbd737-def7-4e11-a944-b859f9794ee7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d46ea5c3-b8d1-421e-831a-0ca51f81deac/download) ([Detail](https://mdr.nims.go.jp/filesets/d46ea5c3-b8d1-421e-831a-0ca51f81deac.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e45f51d0-73c0-49cf-9908-d7f13bfeaaca/download) ([Detail](https://mdr.nims.go.jp/filesets/e45f51d0-73c0-49cf-9908-d7f13bfeaaca.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2da6a3a-4db0-4217-807d-c72505178818/download) ([Detail](https://mdr.nims.go.jp/filesets/c2da6a3a-4db0-4217-807d-c72505178818.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0066677-cb1e-4940-aa7b-0a994c80b927/download) ([Detail](https://mdr.nims.go.jp/filesets/d0066677-cb1e-4940-aa7b-0a994c80b927.md))

## Id

d583f053-6bc1-49bc-8a97-d8cac04e0334

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-675543

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:03:24.298752Z

## Updated at

2023-05-14T09:55:43.501060Z

## Published at

2023-05-14T14:54:30.951340Z

## 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 Bi2PbSe4 / R-3m (166) / materials id 675543
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Bi2PbSe4 / 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: Bi2PbSe4
  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-675543/
  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: Bi2PbSe4
  description: Bi2PbSe4
  identifier: mp-675543

## Chemical composition

- identifier: mp-675543
  description: Bi2PbSe4, Z=3

## Structure for specimen

- description: Bi2PbSe4 / R-3m (166)
  category_description: Bi2PbSe4 / 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: 17974637-d4d3-4617-bcba-bd5996ccddeb
  filename: band_structure.png
  content_type: image/png
  size: 72850
  md5: 7c6cb2a6346a798db218f12c356a9b57
- id: 69bbd737-def7-4e11-a944-b859f9794ee7
  filename: projected_dos.png
  content_type: image/png
  size: 45739
  md5: 507055bdc55677170e893a93d2b35705
- id: d46ea5c3-b8d1-421e-831a-0ca51f81deac
  filename: thermal_properties.png
  content_type: image/png
  size: 25628
  md5: 3b6ebf88365df91b3a8ec6d09c7272dd
- id: e45f51d0-73c0-49cf-9908-d7f13bfeaaca
  filename: total_dos.png
  content_type: image/png
  size: 23981
  md5: 45f02756b97715ab54ea4be75ae268de
- id: c2da6a3a-4db0-4217-807d-c72505178818
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7628
  md5: 93ef35be7fc688c493575c6a333fc6df
- id: d0066677-cb1e-4940-aa7b-0a994c80b927
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 936
  md5: fea8b33640bb7ac488fc04f9a785d0e8

## Thumbnail

fileset_id: 17974637-d4d3-4617-bcba-bd5996ccddeb
filename: band_structure.png