# Ab-initio phonon calculation for La4Te3N2 / Pnma (62) / materials id 641010

https://mdr.nims.go.jp/datasets/7003cec4-2eb0-4a5c-9a57-2fb8160b7281

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/85db684f-e05e-4816-abc5-3b0d89290ef7/download) ([Detail](https://mdr.nims.go.jp/filesets/85db684f-e05e-4816-abc5-3b0d89290ef7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4c749d49-bd4f-40a7-96b9-3bb2f10afa24/download) ([Detail](https://mdr.nims.go.jp/filesets/4c749d49-bd4f-40a7-96b9-3bb2f10afa24.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/74ead0df-e647-442c-a3e0-5c8578aaa7f5/download) ([Detail](https://mdr.nims.go.jp/filesets/74ead0df-e647-442c-a3e0-5c8578aaa7f5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/bcd622c5-70fb-445a-a2ee-796124f8812d/download) ([Detail](https://mdr.nims.go.jp/filesets/bcd622c5-70fb-445a-a2ee-796124f8812d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c806a05-2c9d-4d64-85bc-95853c618854/download) ([Detail](https://mdr.nims.go.jp/filesets/0c806a05-2c9d-4d64-85bc-95853c618854.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/249f7fad-c1d3-41c4-847c-3a600900c950/download) ([Detail](https://mdr.nims.go.jp/filesets/249f7fad-c1d3-41c4-847c-3a600900c950.md))

## Id

7003cec4-2eb0-4a5c-9a57-2fb8160b7281

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-641010

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:53:50.111744Z

## Updated at

2023-05-14T09:58:46.923793Z

## Published at

2023-05-14T14:48:11.697081Z

## 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 La4Te3N2 / Pnma (62) / materials id 641010
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for La4Te3N2 / Pnma (62)
    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: La4Te3N2
  schema: not_defined
- subject: Pnma (62)
  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-641010/
  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: La4Te3N2
  description: La4Te3N2
  identifier: mp-641010

## Chemical composition

- identifier: mp-641010
  description: La4Te3N2, Z=4

## Structure for specimen

- description: La4Te3N2 / Pnma (62)
  category_description: La4Te3N2 / Pnma (62)

## 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: 85db684f-e05e-4816-abc5-3b0d89290ef7
  filename: band_structure.png
  content_type: image/png
  size: 68667
  md5: 24db45b670a9b310e7845d79e9bb0d8c
- id: 4c749d49-bd4f-40a7-96b9-3bb2f10afa24
  filename: projected_dos.png
  content_type: image/png
  size: 44100
  md5: 0f30ad7bcf260afe3a3bca1a820e6b58
- id: 74ead0df-e647-442c-a3e0-5c8578aaa7f5
  filename: thermal_properties.png
  content_type: image/png
  size: 26835
  md5: ca6149670c79035b28d7b1995cea0d0b
- id: bcd622c5-70fb-445a-a2ee-796124f8812d
  filename: total_dos.png
  content_type: image/png
  size: 24666
  md5: b79ea94e28d3d2a9579461ef2be7dcff
- id: 0c806a05-2c9d-4d64-85bc-95853c618854
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 40504
  md5: 98a053b06558418d9fe2a6228fdbce19
- id: 249f7fad-c1d3-41c4-847c-3a600900c950
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1012
  md5: d90f2b76345789dee27e33012ddec70b

## Thumbnail

fileset_id: 85db684f-e05e-4816-abc5-3b0d89290ef7
filename: band_structure.png