# Ab-initio phonon calculation for Cs6K3GaSb4 / P6_3/mmc (194) / materials id 541811

https://mdr.nims.go.jp/datasets/d268301f-5287-4014-9201-01199e94bf8c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d88ee894-23d5-4188-adca-01b68d03c1a1/download) ([Detail](https://mdr.nims.go.jp/filesets/d88ee894-23d5-4188-adca-01b68d03c1a1.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6d3e1b06-5778-41a6-9129-db17b2126103/download) ([Detail](https://mdr.nims.go.jp/filesets/6d3e1b06-5778-41a6-9129-db17b2126103.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f2d31fc6-844a-4284-ba58-b8dcbf901c03/download) ([Detail](https://mdr.nims.go.jp/filesets/f2d31fc6-844a-4284-ba58-b8dcbf901c03.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4766c5d0-93fc-4030-a1fd-5fcfa51ff86b/download) ([Detail](https://mdr.nims.go.jp/filesets/4766c5d0-93fc-4030-a1fd-5fcfa51ff86b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff1caba3-4a34-41f4-bb40-076920255041/download) ([Detail](https://mdr.nims.go.jp/filesets/ff1caba3-4a34-41f4-bb40-076920255041.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bca9a6b4-dff5-49c4-aed9-38f497711895/download) ([Detail](https://mdr.nims.go.jp/filesets/bca9a6b4-dff5-49c4-aed9-38f497711895.md))

## Id

d268301f-5287-4014-9201-01199e94bf8c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-541811

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:41:39.850141Z

## Updated at

2023-05-14T09:44:17.368621Z

## Published at

2023-05-14T14:52:53.481213Z

## 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 Cs6K3GaSb4 / P6_3/mmc (194) / materials
    id 541811
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs6K3GaSb4 / P6_3/mmc (194)
    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: Cs6K3GaSb4
  schema: not_defined
- subject: P6_3/mmc (194)
  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-541811/
  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: Cs6K3GaSb4
  description: Cs6K3GaSb4
  identifier: mp-541811

## Chemical composition

- identifier: mp-541811
  description: Cs6K3GaSb4, Z=2

## Structure for specimen

- description: Cs6K3GaSb4 / P6_3/mmc (194)
  category_description: Cs6K3GaSb4 / P6_3/mmc (194)

## 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: d88ee894-23d5-4188-adca-01b68d03c1a1
  filename: band_structure.png
  content_type: image/png
  size: 53543
  md5: aeabf875b70ee2629ea0c8fe79931033
- id: 6d3e1b06-5778-41a6-9129-db17b2126103
  filename: projected_dos.png
  content_type: image/png
  size: 38290
  md5: 0a22892f6cc5dcbda20c1fc4a2a68f25
- id: f2d31fc6-844a-4284-ba58-b8dcbf901c03
  filename: thermal_properties.png
  content_type: image/png
  size: 24813
  md5: 65c92e2b19f162fa8659905d121b4784
- id: 4766c5d0-93fc-4030-a1fd-5fcfa51ff86b
  filename: total_dos.png
  content_type: image/png
  size: 24397
  md5: 97b700956ca7c4d6d6a09c8e36f9cb3b
- id: ff1caba3-4a34-41f4-bb40-076920255041
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 12544
  md5: 51d17b83c132811b393cc650c923fd17
- id: bca9a6b4-dff5-49c4-aed9-38f497711895
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1008
  md5: 6a9be89ba31cafb21167e8868f251b41

## Thumbnail

fileset_id: d88ee894-23d5-4188-adca-01b68d03c1a1
filename: band_structure.png