# Ab-initio phonon calculation for Ca5Al2(SiN4)2 / Pbcn (60) / materials id 866314

https://mdr.nims.go.jp/datasets/4a53f582-732d-4e98-8cf3-3c525f3ba453

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/74e7e2d0-eb54-40c1-8646-735cb1642f45/download) ([Detail](https://mdr.nims.go.jp/filesets/74e7e2d0-eb54-40c1-8646-735cb1642f45.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0048727a-6617-45a0-a3bd-84f220f7e57f/download) ([Detail](https://mdr.nims.go.jp/filesets/0048727a-6617-45a0-a3bd-84f220f7e57f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/aac74010-2852-4a18-aabd-cc0758019d04/download) ([Detail](https://mdr.nims.go.jp/filesets/aac74010-2852-4a18-aabd-cc0758019d04.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a1393c81-70bc-4f1e-8c68-7c8f2b5bd35e/download) ([Detail](https://mdr.nims.go.jp/filesets/a1393c81-70bc-4f1e-8c68-7c8f2b5bd35e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dccd0b8-0b2b-4881-a10c-5c6ea6dce166/download) ([Detail](https://mdr.nims.go.jp/filesets/1dccd0b8-0b2b-4881-a10c-5c6ea6dce166.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b6b5856-31d2-428e-88c4-51770f5e136d/download) ([Detail](https://mdr.nims.go.jp/filesets/1b6b5856-31d2-428e-88c4-51770f5e136d.md))

## Id

4a53f582-732d-4e98-8cf3-3c525f3ba453

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-866314

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:57:05.215911Z

## Updated at

2023-05-14T10:08:49.628068Z

## Published at

2023-05-14T15:00:26.894762Z

## 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 Ca5Al2(SiN4)2 / Pbcn (60) / materials id
    866314
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca5Al2(SiN4)2 / Pbcn (60)
    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: Ca5Al2(SiN4)2
  schema: not_defined
- subject: Pbcn (60)
  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-866314/
  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: Ca5Al2(SiN4)2
  description: Ca5Al2(SiN4)2
  identifier: mp-866314

## Chemical composition

- identifier: mp-866314
  description: Ca5Al2(SiN4)2, Z=4

## Structure for specimen

- description: Ca5Al2(SiN4)2 / Pbcn (60)
  category_description: Ca5Al2(SiN4)2 / Pbcn (60)

## 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: 74e7e2d0-eb54-40c1-8646-735cb1642f45
  filename: band_structure.png
  content_type: image/png
  size: 100461
  md5: 9786fa3fb08cc9949fc26ac555bc2b60
- id: '0048727a-6617-45a0-a3bd-84f220f7e57f'
  filename: projected_dos.png
  content_type: image/png
  size: 39203
  md5: 5a4515349461ae58cd022c6e854304c7
- id: aac74010-2852-4a18-aabd-cc0758019d04
  filename: thermal_properties.png
  content_type: image/png
  size: 27852
  md5: 9abedebd79f5960ff75510e5f81b6092
- id: a1393c81-70bc-4f1e-8c68-7c8f2b5bd35e
  filename: total_dos.png
  content_type: image/png
  size: 25660
  md5: a63a7b374d8107d8b119df7c70f56bbf
- id: 1dccd0b8-0b2b-4881-a10c-5c6ea6dce166
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 70488
  md5: 2b19452b96b7fa36c314888b256de04a
- id: 1b6b5856-31d2-428e-88c4-51770f5e136d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1280
  md5: ccf9276d34528da9e0da31fa66a69202

## Thumbnail

fileset_id: 74e7e2d0-eb54-40c1-8646-735cb1642f45
filename: band_structure.png