# Ab-initio phonon calculation for AgBi3S5 / C2/m (12) / materials id 23474

https://mdr.nims.go.jp/datasets/91079ddf-deb5-49df-adb4-d1f339c4e9ad

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/8651c77a-3caf-4efd-95d4-9943da097caf/download) ([Detail](https://mdr.nims.go.jp/filesets/8651c77a-3caf-4efd-95d4-9943da097caf.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6da2c9c2-0533-44e0-a9f4-aabecde12a24/download) ([Detail](https://mdr.nims.go.jp/filesets/6da2c9c2-0533-44e0-a9f4-aabecde12a24.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ad5f384a-7b61-4f07-a8e3-f3d73d7a110b/download) ([Detail](https://mdr.nims.go.jp/filesets/ad5f384a-7b61-4f07-a8e3-f3d73d7a110b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2931a193-9e8f-4eab-9ba0-ba6f08d5fe3c/download) ([Detail](https://mdr.nims.go.jp/filesets/2931a193-9e8f-4eab-9ba0-ba6f08d5fe3c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53bf11f5-472a-4d3d-af7e-8d3f601e819a/download) ([Detail](https://mdr.nims.go.jp/filesets/53bf11f5-472a-4d3d-af7e-8d3f601e819a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02f11c64-dcde-4a26-93b3-42ff81d41680/download) ([Detail](https://mdr.nims.go.jp/filesets/02f11c64-dcde-4a26-93b3-42ff81d41680.md))

## Id

91079ddf-deb5-49df-adb4-d1f339c4e9ad

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23474

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:44:08.368954Z

## Updated at

2023-05-14T09:35:18.657445Z

## Published at

2023-05-14T14:36:04.463559Z

## 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 AgBi3S5 / C2/m (12) / materials id 23474
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for AgBi3S5 / C2/m (12)
    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: AgBi3S5
  schema: not_defined
- subject: C2/m (12)
  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-23474/
  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: AgBi3S5
  description: AgBi3S5
  identifier: mp-23474

## Chemical composition

- identifier: mp-23474
  description: AgBi3S5, Z=4

## Structure for specimen

- description: AgBi3S5 / C2/m (12)
  category_description: AgBi3S5 / C2/m (12)

## 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: 8651c77a-3caf-4efd-95d4-9943da097caf
  filename: band_structure.png
  content_type: image/png
  size: 167371
  md5: 9551c4fb0318767290b4e3c0dea2ee05
- id: 6da2c9c2-0533-44e0-a9f4-aabecde12a24
  filename: projected_dos.png
  content_type: image/png
  size: 68031
  md5: 355668d882fa6394a3447e572bd1b471
- id: ad5f384a-7b61-4f07-a8e3-f3d73d7a110b
  filename: thermal_properties.png
  content_type: image/png
  size: 26722
  md5: f1965237b9a9dcfbea705221bc850bcf
- id: 2931a193-9e8f-4eab-9ba0-ba6f08d5fe3c
  filename: total_dos.png
  content_type: image/png
  size: 25537
  md5: 3f10dcd62efef94eaefd4b65c9e786ca
- id: 53bf11f5-472a-4d3d-af7e-8d3f601e819a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 46328
  md5: 02ce33545b8934e88a7282beabc396b4
- id: 02f11c64-dcde-4a26-93b3-42ff81d41680
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 988
  md5: f1ceb912eb913497cb782c6830ac00e7

## Thumbnail

fileset_id: 8651c77a-3caf-4efd-95d4-9943da097caf
filename: band_structure.png