Materials id 18531 / K2Cd3Te4 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-18531-20180417.tar.lzma <./mp-18531-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18531/ <https://www.materialsproject.org/materials/mp-18531/>`_

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

.. image:: mp-18531-band.png

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

.. image:: mp-18531-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18531-tprops.png

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

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

::

   lattice:
   - [    15.0304993699999994,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    11.3201473400000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.2788946799999996 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.5361624100000000,  0.2500000000000000,  0.9748762500000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.9638375900000000,  0.7500000000000000,  0.4748762500000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.0361624100000000,  0.2500000000000000,  0.5251237500000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.4638375900000000,  0.7500000000000000,  0.0251237500000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: Cd # 9
     coordinates: [  0.2578744800000000,  0.5979173200000000,  0.3398270400000000 ]
     mass: 112.411000
   - symbol: Cd # 10
     coordinates: [  0.7009050600000000,  0.7500000000000000,  0.7312983100000000 ]
     mass: 112.411000
   - symbol: Cd # 11
     coordinates: [  0.7578744800000000,  0.9020826800000000,  0.1601729600000000 ]
     mass: 112.411000
   - symbol: Cd # 12
     coordinates: [  0.7421255200000000,  0.0979173200000000,  0.6601729600000000 ]
     mass: 112.411000
   - symbol: Cd # 13
     coordinates: [  0.2578744800000000,  0.9020826800000000,  0.3398270400000000 ]
     mass: 112.411000
   - symbol: Cd # 14
     coordinates: [  0.2421255200000000,  0.0979173200000000,  0.8398270400000000 ]
     mass: 112.411000
   - symbol: Cd # 15
     coordinates: [  0.7421255200000000,  0.4020826800000000,  0.6601729600000000 ]
     mass: 112.411000
   - symbol: Cd # 16
     coordinates: [  0.7578744800000000,  0.5979173200000000,  0.1601729600000000 ]
     mass: 112.411000
   - symbol: Cd # 17
     coordinates: [  0.2009050600000000,  0.7500000000000000,  0.7687016900000000 ]
     mass: 112.411000
   - symbol: Cd # 18
     coordinates: [  0.2990949400000000,  0.2500000000000000,  0.2687016900000000 ]
     mass: 112.411000
   - symbol: Cd # 19
     coordinates: [  0.7990949400000000,  0.2500000000000000,  0.2312983100000000 ]
     mass: 112.411000
   - symbol: Cd # 20
     coordinates: [  0.2421255200000000,  0.4020826800000000,  0.8398270400000000 ]
     mass: 112.411000
   - symbol: Te # 21
     coordinates: [  0.1342066600000000,  0.2500000000000000,  0.0780584600000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.6342066600000000,  0.2500000000000000,  0.4219415400000000 ]
     mass: 127.600000
   - symbol: Te # 23
     coordinates: [  0.8657933400000000,  0.7500000000000000,  0.9219415399999999 ]
     mass: 127.600000
   - symbol: Te # 24
     coordinates: [  0.3657933400000000,  0.7500000000000000,  0.5780584600000001 ]
     mass: 127.600000
   - symbol: Te # 25
     coordinates: [  0.6444367400000000,  0.7500000000000000,  0.3679392200000000 ]
     mass: 127.600000
   - symbol: Te # 26
     coordinates: [  0.8555632600000000,  0.2500000000000000,  0.8679392200000000 ]
     mass: 127.600000
   - symbol: Te # 27
     coordinates: [  0.3555632600000000,  0.2500000000000000,  0.6320607800000000 ]
     mass: 127.600000
   - symbol: Te # 28
     coordinates: [  0.1444367400000000,  0.7500000000000000,  0.1320607800000000 ]
     mass: 127.600000
   - symbol: Te # 29
     coordinates: [  0.6323214700000001,  0.5329736100000000,  0.8902184000000000 ]
     mass: 127.600000
   - symbol: Te # 30
     coordinates: [  0.8676785299999999,  0.4670263900000000,  0.3902184000000000 ]
     mass: 127.600000
   - symbol: Te # 31
     coordinates: [  0.3676785300000000,  0.0329736100000000,  0.1097816000000000 ]
     mass: 127.600000
   - symbol: Te # 32
     coordinates: [  0.1323214700000000,  0.9670263900000000,  0.6097816000000000 ]
     mass: 127.600000
   - symbol: Te # 33
     coordinates: [  0.3676785300000000,  0.4670263900000000,  0.1097816000000000 ]
     mass: 127.600000
   - symbol: Te # 34
     coordinates: [  0.1323214700000000,  0.5329736100000000,  0.6097816000000000 ]
     mass: 127.600000
   - symbol: Te # 35
     coordinates: [  0.6323214700000001,  0.9670263900000000,  0.8902184000000000 ]
     mass: 127.600000
   - symbol: Te # 36
     coordinates: [  0.8676785299999999,  0.0329736100000000,  0.3902184000000000 ]
     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
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36

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