Materials id 8957 / Na5TaO5 / C2/c (15)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-8957-20180417.tar.lzma <./mp-8957-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8957/ `_
Phonon band structure
----------------------
.. image:: mp-8957-band.png
Phonon DOS
-----------
.. image:: mp-8957-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-8957-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.2856011299999999, 0.0000000000000000, -0.0116550600000000 ] # a
- [ 0.0000000000000000, 10.2192544000000005, 0.0000000000000000 ] # b
- [ -2.8778466800000002, 0.0000000000000000, 9.6007212200000005 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.5934344700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5000000000000000, 0.4065655300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3680340800000000, 0.3286559000000000, 0.3816669200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6319659200000000, 0.3286559000000000, 0.1183330800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7038139400000000, 0.8930617700000000, 0.1049038600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2961860600000000, 0.8930617700000000, 0.3950961400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2961860600000000, 0.1069382300000000, 0.8950961400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7038139400000000, 0.1069382300000000, 0.6049038600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6319659200000000, 0.6713441000000000, 0.6183330800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3680340800000000, 0.6713441000000000, 0.8816669200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.0934344700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.9065655300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8680340800000000, 0.8286559000000000, 0.3816669200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1319659200000000, 0.8286559000000000, 0.1183330800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2038139400000000, 0.3930617700000000, 0.1049038600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7961860600000000, 0.3930617700000000, 0.3950961400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7961860600000000, 0.6069382300000000, 0.8950961400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2038139400000000, 0.6069382300000000, 0.6049038600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1319659200000000, 0.1713441000000000, 0.6183330800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8680340800000000, 0.1713441000000000, 0.8816669200000000 ]
mass: 15.999400
- symbol: Na # 21
coordinates: [ 0.8340711400000000, 0.8420917700000000, 0.9213538300000000 ]
mass: 22.989769
- symbol: Na # 22
coordinates: [ 0.1659288600000000, 0.8420917700000000, 0.5786461700000000 ]
mass: 22.989769
- symbol: Na # 23
coordinates: [ 0.6706720600000000, 0.8851652300000000, 0.5498248300000000 ]
mass: 22.989769
- symbol: Na # 24
coordinates: [ 0.3293279400000000, 0.8851652300000000, 0.9501751700000000 ]
mass: 22.989769
- symbol: Na # 25
coordinates: [ 0.3293279400000000, 0.1148347700000000, 0.4501751700000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.6706720600000000, 0.1148347700000000, 0.0498248300000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.5000000000000000, 0.8313243400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.5000000000000000, 0.1686756600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.8340711400000000, 0.1579082300000000, 0.4213538300000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.1659288600000000, 0.1579082300000000, 0.0786461700000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.3340711400000000, 0.3420917700000000, 0.9213538300000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.6659288600000000, 0.3420917700000000, 0.5786461700000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.1706720600000000, 0.3851652300000000, 0.5498248300000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.8293279400000000, 0.3851652300000000, 0.9501751700000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.8293279400000000, 0.6148347700000000, 0.4501751700000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.1706720600000000, 0.6148347700000000, 0.0498248300000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.3313243400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.0000000000000000, 0.6686756600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.3340711400000000, 0.6579082300000000, 0.4213538300000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.6659288600000000, 0.6579082300000000, 0.0786461700000000 ]
mass: 22.989769
- symbol: Ta # 41
coordinates: [ 0.5000000000000000, 0.4076708100000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 42
coordinates: [ 0.5000000000000000, 0.5923291899999999, 0.7500000000000000 ]
mass: 180.947880
- symbol: Ta # 43
coordinates: [ 0.0000000000000000, 0.9076708100000001, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 44
coordinates: [ 0.0000000000000000, 0.0923291900000000, 0.7500000000000000 ]
mass: 180.947880
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
- 41
- 42
- 43
- 44
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