# Ab-initio phonon calculation for Tl3Bi2I9 / P2_1/c (14) / materials id 569203

https://mdr.nims.go.jp/datasets/d509f56e-7cbd-4ea5-97ec-03ddcd7a7101

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/03aaee55-03f1-4384-a643-ed3d1fa2231f/download) ([Detail](https://mdr.nims.go.jp/filesets/03aaee55-03f1-4384-a643-ed3d1fa2231f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/3721c564-98a5-4c05-9381-4bf8f7cd68d4/download) ([Detail](https://mdr.nims.go.jp/filesets/3721c564-98a5-4c05-9381-4bf8f7cd68d4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e7c5f7ff-c57c-470c-a65a-de00ad4415b6/download) ([Detail](https://mdr.nims.go.jp/filesets/e7c5f7ff-c57c-470c-a65a-de00ad4415b6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4bebf21a-c04e-4758-9dfd-bca623792fd4/download) ([Detail](https://mdr.nims.go.jp/filesets/4bebf21a-c04e-4758-9dfd-bca623792fd4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5a6e5a3-dc00-4870-9ba7-f3e1fcd3a8c2/download) ([Detail](https://mdr.nims.go.jp/filesets/d5a6e5a3-dc00-4870-9ba7-f3e1fcd3a8c2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1abe0949-8bef-4040-8403-b9feaa5c6029/download) ([Detail](https://mdr.nims.go.jp/filesets/1abe0949-8bef-4040-8403-b9feaa5c6029.md))

## Id

d509f56e-7cbd-4ea5-97ec-03ddcd7a7101

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-569203

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:30:39.615935Z

## Updated at

2023-05-14T09:51:02.706861Z

## Published at

2023-05-14T15:12:17.648162Z

## 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 Tl3Bi2I9 / P2_1/c (14) / materials id 569203
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Tl3Bi2I9 / 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: Tl3Bi2I9
  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-569203/
  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: Tl3Bi2I9
  description: Tl3Bi2I9
  identifier: mp-569203

## Chemical composition

- identifier: mp-569203
  description: Tl3Bi2I9, Z=4

## Structure for specimen

- description: Tl3Bi2I9 / P2_1/c (14)
  category_description: Tl3Bi2I9 / 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: 03aaee55-03f1-4384-a643-ed3d1fa2231f
  filename: band_structure.png
  content_type: image/png
  size: 73691
  md5: ddf8fc6fb839a9b8f6a12d0fe043500a
- id: 3721c564-98a5-4c05-9381-4bf8f7cd68d4
  filename: projected_dos.png
  content_type: image/png
  size: 59747
  md5: 107ff537dd261fcb62fbed46e095952d
- id: e7c5f7ff-c57c-470c-a65a-de00ad4415b6
  filename: thermal_properties.png
  content_type: image/png
  size: 25212
  md5: f1987409fb233de6661af365c63e7b39
- id: 4bebf21a-c04e-4758-9dfd-bca623792fd4
  filename: total_dos.png
  content_type: image/png
  size: 28959
  md5: 9c1089942ba87c740d2aa30e6d6b49f2
- id: d5a6e5a3-dc00-4870-9ba7-f3e1fcd3a8c2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 84292
  md5: ce7d5be739466c3d3d249cf03ff9784a
- id: 1abe0949-8bef-4040-8403-b9feaa5c6029
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1368
  md5: da640ccd1f55c886f6359bb62c9c3e7a

## Thumbnail

fileset_id: 03aaee55-03f1-4384-a643-ed3d1fa2231f
filename: band_structure.png