Materials id 9680 / Na3AlTe3 / 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-9680-20180417.tar.lzma <./mp-9680-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9680/ <https://www.materialsproject.org/materials/mp-9680/>`_

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

.. image:: mp-9680-band.png

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

.. image:: mp-9680-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9680-tprops.png

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

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

::

   lattice:
   - [     7.9869070000000004,     0.0000000000000000,     0.0191926300000000 ] # a
   - [     0.0000000000000000,     7.6790812900000001,     0.0000000000000000 ] # b
   - [    -7.8809575799999996,     0.0000000000000000,    13.9849353599999997 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.9478481900000000,  0.4825900300000000,  0.2243866100000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.0521518100000000,  0.9825900300000000,  0.2756133900000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.0521518100000000,  0.5174099700000000,  0.7756133900000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.9478481900000000,  0.0174099700000000,  0.7243866100000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.7221078700000000,  0.5000886300000000,  0.3957579100000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.2778921300000000,  0.0000886300000000,  0.1042420900000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.2778921300000000,  0.4999113700000000,  0.6042420900000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.7221078700000000, -0.0000886300000000,  0.8957579100000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.3222489800000000,  0.5027755900000000,  0.0982556400000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.6777510200000000,  0.0027755900000000,  0.4017443600000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.6777510200000000,  0.4972244100000000,  0.9017443600000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.3222489800000000,  0.9972244100000000,  0.5982556400000000 ]
     mass: 22.989769
   - symbol: Al # 13
     coordinates: [  0.6653741100000000,  0.8598114400000000,  0.0822272800000000 ]
     mass: 26.981539
   - symbol: Al # 14
     coordinates: [  0.3346258900000000,  0.3598114400000000,  0.4177727200000000 ]
     mass: 26.981539
   - symbol: Al # 15
     coordinates: [  0.3346258900000000,  0.1401885600000000,  0.9177727200000000 ]
     mass: 26.981539
   - symbol: Al # 16
     coordinates: [  0.6653741100000000,  0.6401885600000000,  0.5822272800000000 ]
     mass: 26.981539
   - symbol: Te # 17
     coordinates: [  0.3409369100000000,  0.7082073400000000,  0.4259487600000000 ]
     mass: 127.600000
   - symbol: Te # 18
     coordinates: [  0.6590630900000000,  0.2082073400000000,  0.0740512400000000 ]
     mass: 127.600000
   - symbol: Te # 19
     coordinates: [  0.6590630900000000,  0.2917926600000000,  0.5740512400000000 ]
     mass: 127.600000
   - symbol: Te # 20
     coordinates: [  0.3409369100000000,  0.7917926600000000,  0.9259487600000000 ]
     mass: 127.600000
   - symbol: Te # 21
     coordinates: [  0.3433158200000000,  0.2614966700000000,  0.2662432600000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.6566841800000000,  0.7614966700000000,  0.2337567400000000 ]
     mass: 127.600000
   - symbol: Te # 23
     coordinates: [  0.6566841800000000,  0.7385033300000000,  0.7337567400000000 ]
     mass: 127.600000
   - symbol: Te # 24
     coordinates: [  0.3433158200000000,  0.2385033300000000,  0.7662432600000000 ]
     mass: 127.600000
   - symbol: Te # 25
     coordinates: [  0.9590778300000000,  0.7396340400000000,  0.0746373600000000 ]
     mass: 127.600000
   - symbol: Te # 26
     coordinates: [  0.0409221700000000,  0.2396340400000000,  0.4253626400000000 ]
     mass: 127.600000
   - symbol: Te # 27
     coordinates: [  0.0409221700000000,  0.2603659600000000,  0.9253626400000000 ]
     mass: 127.600000
   - symbol: Te # 28
     coordinates: [  0.9590778300000000,  0.7603659600000000,  0.5746373600000000 ]
     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