# Ab-initio phonon calculation for TlHg3As2Cl3 / Pbcm (57) / materials id 628647

https://mdr.nims.go.jp/datasets/29b4f52b-7046-4a13-9644-206834f33a31

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/2a137049-33c5-4c8e-a3bb-682c05f0260f/download) ([Detail](https://mdr.nims.go.jp/filesets/2a137049-33c5-4c8e-a3bb-682c05f0260f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/a66a07a0-529f-4d76-be16-1e3e98b93ded/download) ([Detail](https://mdr.nims.go.jp/filesets/a66a07a0-529f-4d76-be16-1e3e98b93ded.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1189c743-0f37-4814-868a-c506307f4dac/download) ([Detail](https://mdr.nims.go.jp/filesets/1189c743-0f37-4814-868a-c506307f4dac.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b619bdf9-b98d-411a-aaad-2be597bf5ca1/download) ([Detail](https://mdr.nims.go.jp/filesets/b619bdf9-b98d-411a-aaad-2be597bf5ca1.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4fb442b7-178f-4018-8d9a-d8b02de55160/download) ([Detail](https://mdr.nims.go.jp/filesets/4fb442b7-178f-4018-8d9a-d8b02de55160.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/804ac4dd-09bc-46b7-aa82-f028f552c011/download) ([Detail](https://mdr.nims.go.jp/filesets/804ac4dd-09bc-46b7-aa82-f028f552c011.md))

## Id

29b4f52b-7046-4a13-9644-206834f33a31

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-628647

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:51:31.206895Z

## Updated at

2023-05-14T09:56:57.602340Z

## Published at

2023-05-14T14:47:53.324816Z

## 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 TlHg3As2Cl3 / Pbcm (57) / materials id 628647
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TlHg3As2Cl3 / Pbcm (57)
    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: TlHg3As2Cl3
  schema: not_defined
- subject: Pbcm (57)
  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-628647/
  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: TlHg3As2Cl3
  description: TlHg3As2Cl3
  identifier: mp-628647

## Chemical composition

- identifier: mp-628647
  description: TlHg3As2Cl3, Z=4

## Structure for specimen

- description: TlHg3As2Cl3 / Pbcm (57)
  category_description: TlHg3As2Cl3 / Pbcm (57)

## 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: 2a137049-33c5-4c8e-a3bb-682c05f0260f
  filename: band_structure.png
  content_type: image/png
  size: 106202
  md5: e8483fd54d3e29c12d3d82a05ba9d434
- id: a66a07a0-529f-4d76-be16-1e3e98b93ded
  filename: projected_dos.png
  content_type: image/png
  size: 42236
  md5: 33e46e1c8f7b5ebc34d5fac8595ab046
- id: 1189c743-0f37-4814-868a-c506307f4dac
  filename: thermal_properties.png
  content_type: image/png
  size: 26447
  md5: 8ed441649e5248e9db03dfd679aa4eac
- id: b619bdf9-b98d-411a-aaad-2be597bf5ca1
  filename: total_dos.png
  content_type: image/png
  size: 25695
  md5: 4fbb4abc159edc5b4badcbd7e823a4b8
- id: 4fb442b7-178f-4018-8d9a-d8b02de55160
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 39780
  md5: 91b8b41ec03f061a172581c2946b0b44
- id: 804ac4dd-09bc-46b7-aa82-f028f552c011
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 968
  md5: 1aac3acee1c0d49ef743e1bfa5a5dc6f

## Thumbnail

fileset_id: 2a137049-33c5-4c8e-a3bb-682c05f0260f
filename: band_structure.png