# Ab-initio phonon calculation for NaAlTe2 / I4/mcm (140) / materials id 10163

https://mdr.nims.go.jp/datasets/3a4f034d-5360-42af-b0f4-e9616721d7d4

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/72444fa9-8d71-49e9-98e5-56eab3b7b053/download) ([Detail](https://mdr.nims.go.jp/filesets/72444fa9-8d71-49e9-98e5-56eab3b7b053.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/eaae67a4-92ed-4c1e-92ae-89435a46ad07/download) ([Detail](https://mdr.nims.go.jp/filesets/eaae67a4-92ed-4c1e-92ae-89435a46ad07.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1a46c255-1a90-4fbc-935b-3292715557d0/download) ([Detail](https://mdr.nims.go.jp/filesets/1a46c255-1a90-4fbc-935b-3292715557d0.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/240c617a-4da9-4b55-8515-cf5f7d7d91ff/download) ([Detail](https://mdr.nims.go.jp/filesets/240c617a-4da9-4b55-8515-cf5f7d7d91ff.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4f04e27-1b31-4035-8470-08b812c14bd2/download) ([Detail](https://mdr.nims.go.jp/filesets/c4f04e27-1b31-4035-8470-08b812c14bd2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/442dd5ef-490c-4465-aca7-32845ea28f51/download) ([Detail](https://mdr.nims.go.jp/filesets/442dd5ef-490c-4465-aca7-32845ea28f51.md))

## Id

3a4f034d-5360-42af-b0f4-e9616721d7d4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-10163

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:03:11.022573Z

## Updated at

2023-05-14T09:33:18.000951Z

## Published at

2023-05-14T15:05:25.750871Z

## 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 NaAlTe2 / I4/mcm (140) / materials id 10163
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaAlTe2 / I4/mcm (140)
    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: NaAlTe2
  schema: not_defined
- subject: I4/mcm (140)
  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-10163/
  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: NaAlTe2
  description: NaAlTe2
  identifier: mp-10163

## Chemical composition

- identifier: mp-10163
  description: NaAlTe2, Z=4

## Structure for specimen

- description: NaAlTe2 / I4/mcm (140)
  category_description: NaAlTe2 / I4/mcm (140)

## 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: 72444fa9-8d71-49e9-98e5-56eab3b7b053
  filename: band_structure.png
  content_type: image/png
  size: 48289
  md5: 6d5fd39b7d63b4bd590ad63b1b1ae718
- id: eaae67a4-92ed-4c1e-92ae-89435a46ad07
  filename: projected_dos.png
  content_type: image/png
  size: 29839
  md5: 97755186dee9d4abcc9c8c8fb7bfc5bc
- id: 1a46c255-1a90-4fbc-935b-3292715557d0
  filename: thermal_properties.png
  content_type: image/png
  size: 26480
  md5: 0d51b1b14646bd8305e25fd3046aee3c
- id: 240c617a-4da9-4b55-8515-cf5f7d7d91ff
  filename: total_dos.png
  content_type: image/png
  size: 21096
  md5: '08c16def30d0238decc74a71743147c3'
- id: c4f04e27-1b31-4035-8470-08b812c14bd2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7016
  md5: 1a191a7419dcbf84c13815d9ee0c9680
- id: 442dd5ef-490c-4465-aca7-32845ea28f51
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 836
  md5: 5bce3bd5112a697e72128cdde00efb65

## Thumbnail

fileset_id: 72444fa9-8d71-49e9-98e5-56eab3b7b053
filename: band_structure.png