# Ab-initio phonon calculation for Tl3SbSe3 / P2_13 (198) / materials id 4876

https://mdr.nims.go.jp/datasets/f2807cfb-af46-442f-8176-7d8791c46ade

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/032b043e-b5a5-48f2-a55f-eb18558643d5/download) ([Detail](https://mdr.nims.go.jp/filesets/032b043e-b5a5-48f2-a55f-eb18558643d5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/fc581041-d649-444e-87a7-9ed576991e90/download) ([Detail](https://mdr.nims.go.jp/filesets/fc581041-d649-444e-87a7-9ed576991e90.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6e442a37-e217-4c77-abbf-8e42b216aecb/download) ([Detail](https://mdr.nims.go.jp/filesets/6e442a37-e217-4c77-abbf-8e42b216aecb.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5df676c2-4433-4533-96f9-c69788428659/download) ([Detail](https://mdr.nims.go.jp/filesets/5df676c2-4433-4533-96f9-c69788428659.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3678e38b-6e3e-422a-aea2-876dc33e04db/download) ([Detail](https://mdr.nims.go.jp/filesets/3678e38b-6e3e-422a-aea2-876dc33e04db.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42216f7f-a5a9-4cc8-a048-59293b6f3467/download) ([Detail](https://mdr.nims.go.jp/filesets/42216f7f-a5a9-4cc8-a048-59293b6f3467.md))

## Id

f2807cfb-af46-442f-8176-7d8791c46ade

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-4876

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:31:27.796164Z

## Updated at

2023-05-14T09:43:45.583813Z

## Published at

2023-05-14T14:39:44.299562Z

## 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 Tl3SbSe3 / P2_13 (198) / materials id 4876
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Tl3SbSe3 / P2_13 (198)
    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: Tl3SbSe3
  schema: not_defined
- subject: P2_13 (198)
  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-4876/
  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: Tl3SbSe3
  description: Tl3SbSe3
  identifier: mp-4876

## Chemical composition

- identifier: mp-4876
  description: Tl3SbSe3, Z=4

## Structure for specimen

- description: Tl3SbSe3 / P2_13 (198)
  category_description: Tl3SbSe3 / P2_13 (198)

## 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: 032b043e-b5a5-48f2-a55f-eb18558643d5
  filename: band_structure.png
  content_type: image/png
  size: 52360
  md5: de19375d966e69938b535bc10c7d40da
- id: fc581041-d649-444e-87a7-9ed576991e90
  filename: projected_dos.png
  content_type: image/png
  size: 30619
  md5: 5aa0fc071a2eb96a4e3a58e4081fe103
- id: 6e442a37-e217-4c77-abbf-8e42b216aecb
  filename: thermal_properties.png
  content_type: image/png
  size: 26189
  md5: 777697b9b82b6e0be6e6470fcae30755
- id: 5df676c2-4433-4533-96f9-c69788428659
  filename: total_dos.png
  content_type: image/png
  size: 23876
  md5: e07894faecef5462a1649507b1a78c0a
- id: 3678e38b-6e3e-422a-aea2-876dc33e04db
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5724
  md5: 7cae66e804234a339e33c7bcd9c50733
- id: 42216f7f-a5a9-4cc8-a048-59293b6f3467
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 968
  md5: 8471d31490d2be79fa06209a098b0754

## Thumbnail

fileset_id: 032b043e-b5a5-48f2-a55f-eb18558643d5
filename: band_structure.png