# Ab-initio phonon calculation for Tl3AsSe3 / R3m (160) / materials id 7684

https://mdr.nims.go.jp/datasets/34bb8bb9-7175-47a4-835f-473d6dff767a

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/71761a29-ec73-4446-b379-5850377db47c/download) ([Detail](https://mdr.nims.go.jp/filesets/71761a29-ec73-4446-b379-5850377db47c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/a9738941-c1cd-43f4-a95c-52acdc555a77/download) ([Detail](https://mdr.nims.go.jp/filesets/a9738941-c1cd-43f4-a95c-52acdc555a77.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/dec37039-6eef-4e95-9b9e-af5f8268ddf8/download) ([Detail](https://mdr.nims.go.jp/filesets/dec37039-6eef-4e95-9b9e-af5f8268ddf8.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/04bef806-2b14-4a52-bb62-ae33ae533f70/download) ([Detail](https://mdr.nims.go.jp/filesets/04bef806-2b14-4a52-bb62-ae33ae533f70.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a83fec82-39ee-4890-964f-9f2b78c3d283/download) ([Detail](https://mdr.nims.go.jp/filesets/a83fec82-39ee-4890-964f-9f2b78c3d283.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8721bf21-496a-445a-833f-05bbff9a9ac3/download) ([Detail](https://mdr.nims.go.jp/filesets/8721bf21-496a-445a-833f-05bbff9a9ac3.md))

## Id

34bb8bb9-7175-47a4-835f-473d6dff767a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-7684

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:37:03.196707Z

## Updated at

2023-05-14T10:00:10.877906Z

## Published at

2023-05-14T14:59:03.220815Z

## 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 Tl3AsSe3 / R3m (160) / materials id 7684
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Tl3AsSe3 / R3m (160)
    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: Tl3AsSe3
  schema: not_defined
- subject: R3m (160)
  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-7684/
  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: Tl3AsSe3
  description: Tl3AsSe3
  identifier: mp-7684

## Chemical composition

- identifier: mp-7684
  description: Tl3AsSe3, Z=3

## Structure for specimen

- description: Tl3AsSe3 / R3m (160)
  category_description: Tl3AsSe3 / R3m (160)

## 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: 71761a29-ec73-4446-b379-5850377db47c
  filename: band_structure.png
  content_type: image/png
  size: 34351
  md5: 7e16116610037db0cc252a383dd5a9ee
- id: a9738941-c1cd-43f4-a95c-52acdc555a77
  filename: projected_dos.png
  content_type: image/png
  size: 34506
  md5: fcfd584589f943f732d9ceb4fa158c8b
- id: dec37039-6eef-4e95-9b9e-af5f8268ddf8
  filename: thermal_properties.png
  content_type: image/png
  size: 25308
  md5: 0bd27323f7286ce5f304fa19972615f3
- id: 04bef806-2b14-4a52-bb62-ae33ae533f70
  filename: total_dos.png
  content_type: image/png
  size: 24166
  md5: b60a99b1dc8ebf7e6e3a5aedce9e8e9d
- id: a83fec82-39ee-4890-964f-9f2b78c3d283
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5876
  md5: 49a5377121d0317aceaadd008f0a36ce
- id: 8721bf21-496a-445a-833f-05bbff9a9ac3
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 984
  md5: 82362197d70a049f48a44938d6c43f11

## Thumbnail

fileset_id: 71761a29-ec73-4446-b379-5850377db47c
filename: band_structure.png