Materials id 17291 / Na3SiTe3 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17291-20180417.tar.lzma <./mp-17291-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17291/ <https://www.materialsproject.org/materials/mp-17291/>`_

Phonon band structure
----------------------

.. image:: mp-17291-band.png

Phonon DOS
-----------

.. image:: mp-17291-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-17291-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [     8.8369649999999993,     0.0000000000000000,    -0.0208448700000000 ] # a
   - [     0.0000000000000000,    12.5960252300000004,     0.0000000000000000 ] # b
   - [    -4.5501584199999998,     0.0000000000000000,     7.6043409400000002 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.9659096600000000,  0.7721989200000000,  0.7105101100000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.0340903400000000,  0.2721989200000000,  0.7894898900000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.0340903400000000,  0.2278010800000000,  0.2894898900000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.9659096600000000,  0.7278010800000000,  0.2105101100000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.7223593100000000,  0.4420503100000000,  0.0254313400000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.2776406900000000,  0.9420503099999999,  0.4745686600000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.2776406900000000,  0.5579496900000001,  0.9745686600000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.7223593100000000,  0.0579496900000000,  0.5254313400000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.4957573000000000,  0.8484551100000000,  0.9848542400000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.5042427000000000,  0.3484551100000000,  0.5151457600000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.5042427000000000,  0.1515448900000000,  0.0151457600000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.4957573000000000,  0.6515448900000000,  0.4848542400000000 ]
     mass: 22.989769
   - symbol: Si # 13
     coordinates: [  0.1462768700000000,  0.9906843500000000,  0.0314923700000000 ]
     mass: 28.085500
   - symbol: Si # 14
     coordinates: [  0.8537231300000000,  0.4906843500000000,  0.4685076300000000 ]
     mass: 28.085500
   - symbol: Si # 15
     coordinates: [  0.8537231300000000,  0.0093156500000000,  0.9685076300000000 ]
     mass: 28.085500
   - symbol: Si # 16
     coordinates: [  0.1462768700000000,  0.5093156500000000,  0.5314923700000000 ]
     mass: 28.085500
   - symbol: Te # 17
     coordinates: [  0.3355764400000000,  0.3713261000000000,  0.7553915300000000 ]
     mass: 127.600000
   - symbol: Te # 18
     coordinates: [  0.6644235600000000,  0.8713261000000000,  0.7446084700000000 ]
     mass: 127.600000
   - symbol: Te # 19
     coordinates: [  0.6644235600000000,  0.6286739000000000,  0.2446084700000000 ]
     mass: 127.600000
   - symbol: Te # 20
     coordinates: [  0.3355764400000000,  0.1286739000000000,  0.2553915300000000 ]
     mass: 127.600000
   - symbol: Te # 21
     coordinates: [  0.1431009700000000,  0.4770577100000000,  0.2499202700000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.8568990300000000,  0.9770577100000000,  0.2500797300000000 ]
     mass: 127.600000
   - symbol: Te # 23
     coordinates: [  0.8568990300000000,  0.5229422900000000,  0.7500797299999999 ]
     mass: 127.600000
   - symbol: Te # 24
     coordinates: [  0.1431009700000000,  0.0229422900000000,  0.7499202700000001 ]
     mass: 127.600000
   - symbol: Te # 25
     coordinates: [  0.2535513000000000,  0.6944813800000000,  0.6394948600000000 ]
     mass: 127.600000
   - symbol: Te # 26
     coordinates: [  0.7464487000000000,  0.1944813800000000,  0.8605051400000000 ]
     mass: 127.600000
   - symbol: Te # 27
     coordinates: [  0.7464487000000000,  0.3055186200000000,  0.3605051400000000 ]
     mass: 127.600000
   - symbol: Te # 28
     coordinates: [  0.2535513000000000,  0.8055186200000000,  0.1394948600000000 ]
     mass: 127.600000
   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

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
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license