Materials id 3563 / Ba5Nb4O15 / P-3m1 (164)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P-3m1 (164) / -P 3 2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-3563-20180417.tar.lzma <./mp-3563-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3563/ `_
Phonon band structure
----------------------
.. image:: mp-3563-band.png
Phonon DOS
-----------
.. image:: mp-3563-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-3563-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.8129942500000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.9064971200000000, 5.0342006799999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.8164880199999995 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8346110799999999, 0.6692221699999999, 0.6112905500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8346110799999999, 0.1653889200000000, 0.6112905500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3307778300000000, 0.1653889200000000, 0.6112905500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6692221699999999, 0.8346110799999999, 0.3887094500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1653889200000000, 0.8346110799999999, 0.3887094500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1653889200000000, 0.3307778300000000, 0.3887094500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8318616300000000, 0.6637232600000000, 0.1927172300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8318616300000000, 0.1681383700000000, 0.1927172300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3362767400000000, 0.1681383700000000, 0.1927172300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1681383700000000, 0.3362767400000000, 0.8072827700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1681383700000000, 0.8318616300000000, 0.8072827700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6637232600000000, 0.8318616300000000, 0.8072827700000000 ]
mass: 15.999400
- symbol: Nb # 16
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1051897500000000 ]
mass: 92.906380
- symbol: Nb # 17
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8948102500000000 ]
mass: 92.906380
- symbol: Nb # 18
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6824909100000000 ]
mass: 92.906380
- symbol: Nb # 19
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3175090900000000 ]
mass: 92.906380
- symbol: Ba # 20
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4288960100000000 ]
mass: 137.327000
- symbol: Ba # 21
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5711039900000000 ]
mass: 137.327000
- symbol: Ba # 22
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7903895300000000 ]
mass: 137.327000
- symbol: Ba # 23
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2096104700000000 ]
mass: 137.327000
- symbol: Ba # 24
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
Citation
-----------
.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath
..
The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.
License
--------------
The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license