# Ab-initio phonon calculation for K2NaAlP2 / Ibam (72) / materials id 9068

https://mdr.nims.go.jp/datasets/73f165fd-4e36-4be5-8932-b58b06d452be

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2b33ba14-bf8d-41f6-b1c2-802c4db7f26d/download) ([Detail](https://mdr.nims.go.jp/filesets/2b33ba14-bf8d-41f6-b1c2-802c4db7f26d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d4f62dca-4ba1-42e8-8458-8b36a1ffb11e/download) ([Detail](https://mdr.nims.go.jp/filesets/d4f62dca-4ba1-42e8-8458-8b36a1ffb11e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0701ac83-d598-4d9b-921e-7d50e229890e/download) ([Detail](https://mdr.nims.go.jp/filesets/0701ac83-d598-4d9b-921e-7d50e229890e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/afa9935b-673d-4ab9-a9fc-4690c9b5e6d6/download) ([Detail](https://mdr.nims.go.jp/filesets/afa9935b-673d-4ab9-a9fc-4690c9b5e6d6.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6946ac45-38d9-41bd-9ce7-29b1ac07065b/download) ([Detail](https://mdr.nims.go.jp/filesets/6946ac45-38d9-41bd-9ce7-29b1ac07065b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/667ca8c3-1747-4aba-8358-c25a79f928a3/download) ([Detail](https://mdr.nims.go.jp/filesets/667ca8c3-1747-4aba-8358-c25a79f928a3.md))

## Id

73f165fd-4e36-4be5-8932-b58b06d452be

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9068

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:01:44.865927Z

## Updated at

2023-05-14T09:57:50.971120Z

## Published at

2023-05-14T15:00:50.270305Z

## 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 K2NaAlP2 / Ibam (72) / materials id 9068
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2NaAlP2 / Ibam (72)
    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: K2NaAlP2
  schema: not_defined
- subject: Ibam (72)
  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-9068/
  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: K2NaAlP2
  description: K2NaAlP2
  identifier: mp-9068

## Chemical composition

- identifier: mp-9068
  description: K2NaAlP2, Z=4

## Structure for specimen

- description: K2NaAlP2 / Ibam (72)
  category_description: K2NaAlP2 / Ibam (72)

## 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: 2b33ba14-bf8d-41f6-b1c2-802c4db7f26d
  filename: band_structure.png
  content_type: image/png
  size: 90637
  md5: ad0fa6950008a889cca9922569f805e0
- id: d4f62dca-4ba1-42e8-8458-8b36a1ffb11e
  filename: projected_dos.png
  content_type: image/png
  size: 46853
  md5: d4dec21f94ae7f80720443b9982fd9ee
- id: 0701ac83-d598-4d9b-921e-7d50e229890e
  filename: thermal_properties.png
  content_type: image/png
  size: 26721
  md5: e3e3c37885c059ae04aab7bb2ff55012
- id: afa9935b-673d-4ab9-a9fc-4690c9b5e6d6
  filename: total_dos.png
  content_type: image/png
  size: 26599
  md5: 50f293c9b6f652d27005b2ea547e88f0
- id: 6946ac45-38d9-41bd-9ce7-29b1ac07065b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16408
  md5: 26d44a228bfaa1ce66897de2fc5c0636
- id: 667ca8c3-1747-4aba-8358-c25a79f928a3
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 908
  md5: dfca2291e0ecf4c153b1d17a84b97555

## Thumbnail

fileset_id: 2b33ba14-bf8d-41f6-b1c2-802c4db7f26d
filename: band_structure.png