# Ab-initio phonon calculation for Bi2TeO5 / Aem2 (39) / materials id 23334

https://mdr.nims.go.jp/datasets/b0677255-e0b3-4ddb-aafb-a8b9ddc2233d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/63218cb8-ff7c-4448-b46d-a7d061e34080/download) ([Detail](https://mdr.nims.go.jp/filesets/63218cb8-ff7c-4448-b46d-a7d061e34080.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/112ad069-b485-4395-baae-475fd891c5b1/download) ([Detail](https://mdr.nims.go.jp/filesets/112ad069-b485-4395-baae-475fd891c5b1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/df477229-b331-4011-b1a1-0bf18e34a357/download) ([Detail](https://mdr.nims.go.jp/filesets/df477229-b331-4011-b1a1-0bf18e34a357.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/cffdaf66-f47e-44a8-90b6-56dd4a7dc55b/download) ([Detail](https://mdr.nims.go.jp/filesets/cffdaf66-f47e-44a8-90b6-56dd4a7dc55b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c56bc66-da2d-467d-a967-5b51fe513a26/download) ([Detail](https://mdr.nims.go.jp/filesets/0c56bc66-da2d-467d-a967-5b51fe513a26.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdecde33-578c-4254-8053-835568d111bd/download) ([Detail](https://mdr.nims.go.jp/filesets/cdecde33-578c-4254-8053-835568d111bd.md))

## Id

b0677255-e0b3-4ddb-aafb-a8b9ddc2233d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23334

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:42:55.045748Z

## Updated at

2023-05-14T09:45:49.493268Z

## Published at

2023-05-14T14:35:55.092622Z

## 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 Bi2TeO5 / Aem2 (39) / materials id 23334
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Bi2TeO5 / Aem2 (39)
    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: Bi2TeO5
  schema: not_defined
- subject: Aem2 (39)
  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-23334/
  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: Bi2TeO5
  description: Bi2TeO5
  identifier: mp-23334

## Chemical composition

- identifier: mp-23334
  description: Bi2TeO5, Z=8

## Structure for specimen

- description: Bi2TeO5 / Aem2 (39)
  category_description: Bi2TeO5 / Aem2 (39)

## 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: 63218cb8-ff7c-4448-b46d-a7d061e34080
  filename: band_structure.png
  content_type: image/png
  size: 120568
  md5: 83c5d2b29781fe72fbbaabeae3faec41
- id: 112ad069-b485-4395-baae-475fd891c5b1
  filename: projected_dos.png
  content_type: image/png
  size: 57646
  md5: 39b602fe28ad0e26fd99ea5dc37a94f5
- id: df477229-b331-4011-b1a1-0bf18e34a357
  filename: thermal_properties.png
  content_type: image/png
  size: 27762
  md5: 82e26ef2288105df7429d3c225bafb43
- id: cffdaf66-f47e-44a8-90b6-56dd4a7dc55b
  filename: total_dos.png
  content_type: image/png
  size: 26262
  md5: '042806f429e4930d58b76e2eee346c5e'
- id: 0c56bc66-da2d-467d-a967-5b51fe513a26
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 65384
  md5: 5f325ccb7b898e89783fd8f83b3301aa
- id: cdecde33-578c-4254-8053-835568d111bd
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1128
  md5: 1eaa92a34ac587e26e971240f49c5d45

## Thumbnail

fileset_id: 63218cb8-ff7c-4448-b46d-a7d061e34080
filename: band_structure.png