Materials id 3671 / NaNbO3 / Pbcm (57)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pbcm (57) / -P 2c 2b
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-3671-20180417.tar.lzma <./mp-3671-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3671/ `_
Phonon band structure
----------------------
.. image:: mp-3671-band.png
Phonon DOS
-----------
.. image:: mp-3671-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-3671-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.5295296599999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.6055373700000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.5689760199999991 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0421079400000000, 0.0434327000000000, 0.3923258800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0421079400000000, 0.4565673000000000, 0.6076741200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9578920600000000, 0.5434327000000000, 0.1076741200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9578920600000000, 0.9565673000000000, 0.8923258800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9578920600000000, 0.9565673000000000, 0.6076741200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9578920600000000, 0.5434327000000000, 0.3923258800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0421079400000000, 0.4565673000000000, 0.8923258800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0421079400000000, 0.0434327000000000, 0.1076741200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4589874600000000, 0.4646440500000000, 0.3570108600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4589874600000000, 0.0353559500000000, 0.6429891400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5410125400000000, 0.9646440500000000, 0.1429891400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5410125400000000, 0.5353559500000000, 0.8570108600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5410125400000000, 0.5353559500000000, 0.6429891400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5410125400000000, 0.9646440500000000, 0.3570108600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4589874600000000, 0.0353559500000000, 0.8570108600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4589874600000000, 0.4646440500000000, 0.1429891400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6815564100000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3184435900000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3184435900000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6815564100000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1804863000000000, 0.7753484600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1804863000000000, 0.7246515400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8195137000000000, 0.2753484600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8195137000000000, 0.2246515400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: Na # 25
coordinates: [ 0.2570851400000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.7429148600000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.7429148600000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.2570851400000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.2590930900000000, 0.2050200100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.2590930900000000, 0.2949799900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.7409069100000000, 0.7050200100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.7409069100000000, 0.7949799900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Nb # 33
coordinates: [ 0.2443693800000000, 0.7257868000000000, 0.1252259600000000 ]
mass: 92.906380
- symbol: Nb # 34
coordinates: [ 0.2443693800000000, 0.7742132000000000, 0.8747740400000000 ]
mass: 92.906380
- symbol: Nb # 35
coordinates: [ 0.7556306200000000, 0.2257868000000000, 0.3747740400000000 ]
mass: 92.906380
- symbol: Nb # 36
coordinates: [ 0.7556306200000000, 0.2742132000000000, 0.6252259600000000 ]
mass: 92.906380
- symbol: Nb # 37
coordinates: [ 0.7556306200000000, 0.2742132000000000, 0.8747740400000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.7556306200000000, 0.2257868000000000, 0.1252259600000000 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.2443693800000000, 0.7742132000000000, 0.6252259600000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.2443693800000000, 0.7257868000000000, 0.3747740400000000 ]
mass: 92.906380
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
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
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