Materials id 9682 / Na3AlSe3 / 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-9682-20180417.tar.lzma <./mp-9682-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9682/ <https://www.materialsproject.org/materials/mp-9682/>`_

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

.. image:: mp-9682-band.png

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

.. image:: mp-9682-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9682-tprops.png

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

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

::

   lattice:
   - [     7.4351087099999997,     0.0000000000000000,     0.0225779000000000 ] # a
   - [     0.0000000000000000,     7.1709871300000003,     0.0000000000000000 ] # b
   - [    -7.3590323000000000,     0.0000000000000000,    13.1184986800000001 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.4404428400000000,  0.4749152900000000,  0.2152814100000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.5595571600000000,  0.9749152900000000,  0.2847185900000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.5595571600000000,  0.5250847100000000,  0.7847185900000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.4404428400000000,  0.0250847100000000,  0.7152814100000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.2282606000000000,  0.5054063700000000,  0.3895818600000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.7717394000000000,  0.0054063700000000,  0.1104181400000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.7717394000000000,  0.4945936300000000,  0.6104181400000001 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.2282606000000000,  0.9945936300000000,  0.8895818599999999 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.8117191800000000,  0.5059143900000000,  0.0997267300000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.1882808200000000,  0.0059143900000000,  0.4002732700000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.1882808200000000,  0.4940856100000000,  0.9002732700000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.8117191800000000,  0.9940856100000000,  0.5997267300000000 ]
     mass: 22.989769
   - symbol: Al # 13
     coordinates: [  0.1629141700000000,  0.8603305300000000,  0.0805182700000000 ]
     mass: 26.981539
   - symbol: Al # 14
     coordinates: [  0.8370858300000000,  0.3603305300000000,  0.4194817300000000 ]
     mass: 26.981539
   - symbol: Al # 15
     coordinates: [  0.8370858300000000,  0.1396694700000000,  0.9194817300000000 ]
     mass: 26.981539
   - symbol: Al # 16
     coordinates: [  0.1629141700000000,  0.6396694700000000,  0.5805182700000000 ]
     mass: 26.981539
   - symbol: Se # 17
     coordinates: [  0.8454564700000000,  0.7010322100000000,  0.4276870700000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.1545435300000000,  0.2010322100000000,  0.0723129300000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.1545435300000000,  0.2989677900000000,  0.5723129300000001 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.8454564700000000,  0.7989677900000000,  0.9276870699999999 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.8448757700000000,  0.2628431200000000,  0.2718283300000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.1551242300000000,  0.7628431200000000,  0.2281716700000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.1551242300000000,  0.7371568800000000,  0.7281716700000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.8448757700000000,  0.2371568800000000,  0.7718283300000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.4505872700000000,  0.7437612300000001,  0.0726645300000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.5494127300000000,  0.2437612300000000,  0.4273354700000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.5494127300000000,  0.2562387700000000,  0.9273354700000001 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.4505872700000000,  0.7562387699999999,  0.5726645299999999 ]
     mass: 78.960000
   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