# Ab-initio phonon calculation for Cd4As2I3 / Pa-3 (205) / materials id 27528

https://mdr.nims.go.jp/datasets/e64de7b8-4bdd-4c91-8f2f-833a3c12fc53

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e7e7b3af-6aac-410a-9d27-8fe38e1282fb/download) ([Detail](https://mdr.nims.go.jp/filesets/e7e7b3af-6aac-410a-9d27-8fe38e1282fb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b1381e63-7c8e-4b57-a16d-3395e67ecd32/download) ([Detail](https://mdr.nims.go.jp/filesets/b1381e63-7c8e-4b57-a16d-3395e67ecd32.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b1cd7d87-8bb7-4129-9551-351002fb2b84/download) ([Detail](https://mdr.nims.go.jp/filesets/b1cd7d87-8bb7-4129-9551-351002fb2b84.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a62bee8e-12c0-4202-a899-a18677b72e09/download) ([Detail](https://mdr.nims.go.jp/filesets/a62bee8e-12c0-4202-a899-a18677b72e09.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ae3bd4f-ffa7-4fef-8ed7-b68c9b0d8373/download) ([Detail](https://mdr.nims.go.jp/filesets/9ae3bd4f-ffa7-4fef-8ed7-b68c9b0d8373.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcb7eb8a-65cb-4b34-84bb-779af462d209/download) ([Detail](https://mdr.nims.go.jp/filesets/bcb7eb8a-65cb-4b34-84bb-779af462d209.md))

## Id

e64de7b8-4bdd-4c91-8f2f-833a3c12fc53

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27528

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:54:07.036630Z

## Updated at

2023-05-14T09:42:42.147055Z

## Published at

2023-05-14T14:49:28.227150Z

## 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 Cd4As2I3 / Pa-3 (205) / materials id 27528
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cd4As2I3 / Pa-3 (205)
    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: Cd4As2I3
  schema: not_defined
- subject: Pa-3 (205)
  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-27528/
  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: Cd4As2I3
  description: Cd4As2I3
  identifier: mp-27528

## Chemical composition

- identifier: mp-27528
  description: Cd4As2I3, Z=8

## Structure for specimen

- description: Cd4As2I3 / Pa-3 (205)
  category_description: Cd4As2I3 / Pa-3 (205)

## 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: e7e7b3af-6aac-410a-9d27-8fe38e1282fb
  filename: band_structure.png
  content_type: image/png
  size: 51060
  md5: f158ce8bf79f23925a1877d826c9d3a7
- id: b1381e63-7c8e-4b57-a16d-3395e67ecd32
  filename: projected_dos.png
  content_type: image/png
  size: 45865
  md5: 6e2ffa7bd6d6921966e542012b04fb55
- id: b1cd7d87-8bb7-4129-9551-351002fb2b84
  filename: thermal_properties.png
  content_type: image/png
  size: 26460
  md5: 17687856c10b266da00dc5e9b538bd5a
- id: a62bee8e-12c0-4202-a899-a18677b72e09
  filename: total_dos.png
  content_type: image/png
  size: 25931
  md5: 3d599f254bd4bf16d60cd03be935bf4b
- id: 9ae3bd4f-ffa7-4fef-8ed7-b68c9b0d8373
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 13792
  md5: 11c63eaaec92fce9c12245ccf71855a2
- id: bcb7eb8a-65cb-4b34-84bb-779af462d209
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1136
  md5: 4289898378b9f7d8f6bd2431cabc5f8c

## Thumbnail

fileset_id: e7e7b3af-6aac-410a-9d27-8fe38e1282fb
filename: band_structure.png