# Ab-initio phonon calculation for Tl3BiI6 / P2_1/c (14) / materials id 571219

https://mdr.nims.go.jp/datasets/8fc3a8b4-29e0-4e05-845e-16babdbde0d3

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7b820ddd-d51d-486c-b9d4-74788fc11e2e/download) ([Detail](https://mdr.nims.go.jp/filesets/7b820ddd-d51d-486c-b9d4-74788fc11e2e.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c6635a33-22c5-4e48-a0b8-c6688ec6197e/download) ([Detail](https://mdr.nims.go.jp/filesets/c6635a33-22c5-4e48-a0b8-c6688ec6197e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9596afd0-849c-4c81-b2f3-fd7dc9c8efe2/download) ([Detail](https://mdr.nims.go.jp/filesets/9596afd0-849c-4c81-b2f3-fd7dc9c8efe2.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3fdbd9c4-ddc0-494d-9b43-6e2213c270d6/download) ([Detail](https://mdr.nims.go.jp/filesets/3fdbd9c4-ddc0-494d-9b43-6e2213c270d6.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/512e41e5-1307-43ed-9d4d-624b1c21dd0b/download) ([Detail](https://mdr.nims.go.jp/filesets/512e41e5-1307-43ed-9d4d-624b1c21dd0b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e93e0d3-6836-49a3-bdf1-f6a6f8023680/download) ([Detail](https://mdr.nims.go.jp/filesets/0e93e0d3-6836-49a3-bdf1-f6a6f8023680.md))

## Id

8fc3a8b4-29e0-4e05-845e-16babdbde0d3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-571219

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:36:28.957719Z

## Updated at

2023-05-14T09:56:56.846806Z

## Published at

2023-05-14T15:13:00.841900Z

## 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 Tl3BiI6 / P2_1/c (14) / materials id 571219
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Tl3BiI6 / P2_1/c (14)
    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: Tl3BiI6
  schema: not_defined
- subject: P2_1/c (14)
  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-571219/
  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: Tl3BiI6
  description: Tl3BiI6
  identifier: mp-571219

## Chemical composition

- identifier: mp-571219
  description: Tl3BiI6, Z=4

## Structure for specimen

- description: Tl3BiI6 / P2_1/c (14)
  category_description: Tl3BiI6 / P2_1/c (14)

## 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: 7b820ddd-d51d-486c-b9d4-74788fc11e2e
  filename: band_structure.png
  content_type: image/png
  size: 77665
  md5: 59e7f23cf877c49623b840af294972a3
- id: c6635a33-22c5-4e48-a0b8-c6688ec6197e
  filename: projected_dos.png
  content_type: image/png
  size: 55980
  md5: 43534fa2de56d39d38b07f45f3d10dc0
- id: 9596afd0-849c-4c81-b2f3-fd7dc9c8efe2
  filename: thermal_properties.png
  content_type: image/png
  size: 25895
  md5: 98d2b4778a8bc7a3a90ad5e85496bf6d
- id: 3fdbd9c4-ddc0-494d-9b43-6e2213c270d6
  filename: total_dos.png
  content_type: image/png
  size: 30144
  md5: be2aad6e6d438ef21c98f06a0532803f
- id: 512e41e5-1307-43ed-9d4d-624b1c21dd0b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 45508
  md5: 7feed2f44940d479bfadc950a8d841f0
- id: 0e93e0d3-6836-49a3-bdf1-f6a6f8023680
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1176
  md5: f9c209ebc7d4e9d8aea0e762b0803ad1

## Thumbnail

fileset_id: 7b820ddd-d51d-486c-b9d4-74788fc11e2e
filename: band_structure.png