Materials id 17698 / K6CdTe4 / P6_3mc (186)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3mc (186) / P 6c -2c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17698-20180417.tar.lzma <./mp-17698-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17698/ <https://www.materialsproject.org/materials/mp-17698/>`_

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

.. image:: mp-17698-band.png

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

.. image:: mp-17698-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17698-tprops.png

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

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

::

   lattice:
   - [    11.0174982000000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -5.5087491000000002,     9.5414333300000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.2923112099999994 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.0474891000000000,  0.5237445500000000,  0.0233797800000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.5237445500000000,  0.4762554500000000,  0.5233797800000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.5237445500000000,  0.0474891000000000,  0.5233797800000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.4762554500000000,  0.9525109000000000,  0.0233797800000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.4762554500000000,  0.5237445500000000,  0.0233797800000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.9525109000000000,  0.4762554500000000,  0.5233797800000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.1496680300000000,  0.2993360600000000,  0.7062035300000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.2993360600000000,  0.1496680300000000,  0.2062035300000000 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.8503319700000000,  0.1496680300000000,  0.2062035300000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.1496680300000000,  0.8503319700000000,  0.7062035300000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.7006639400000000,  0.8503319700000000,  0.7062035300000000 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.8503319700000000,  0.7006639400000000,  0.2062035300000000 ]
     mass: 39.098300
   - symbol: Cd # 13
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4025069000000000 ]
     mass: 112.411000
   - symbol: Cd # 14
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9025069000000000 ]
     mass: 112.411000
   - symbol: Te # 15
     coordinates: [  0.1909668100000000,  0.3819336100000000,  0.2983971000000000 ]
     mass: 127.600000
   - symbol: Te # 16
     coordinates: [  0.3819336100000000,  0.1909668100000000,  0.7983971000000000 ]
     mass: 127.600000
   - symbol: Te # 17
     coordinates: [  0.8090331900000000,  0.1909668100000000,  0.7983971000000000 ]
     mass: 127.600000
   - symbol: Te # 18
     coordinates: [  0.1909668100000000,  0.8090331900000000,  0.2983971000000000 ]
     mass: 127.600000
   - symbol: Te # 19
     coordinates: [  0.6180663900000000,  0.8090331900000000,  0.2983971000000000 ]
     mass: 127.600000
   - symbol: Te # 20
     coordinates: [  0.8090331900000000,  0.6180663900000000,  0.7983971000000000 ]
     mass: 127.600000
   - symbol: Te # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7480318900000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2480318900000000 ]
     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

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