Materials id 21510 / K2NaInAs2 / Ibam (72)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Ibam (72) / -I 2 2c
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-21510-20180417.tar.lzma <./mp-21510-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-21510/ <https://www.materialsproject.org/materials/mp-21510/>`_

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

.. image:: mp-21510-band.png

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

.. image:: mp-21510-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-21510-tprops.png

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

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

::

   lattice:
   - [     6.7223642400000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    15.2851932300000009,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.7348121900000004 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: K  # 5
     coordinates: [  0.2402334100000000,  0.1753641700000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.7402334100000000,  0.3246358300000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.7597665900000000,  0.1753641700000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.2597665900000000,  0.3246358300000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.7402334100000000,  0.6753641700000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.2402334100000000,  0.8246358300000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.2597665900000000,  0.6753641700000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.7597665900000000,  0.8246358300000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: As # 13
     coordinates: [  0.7824160999999999,  0.3978820000000000,  0.0000000000000000 ]
     mass: 74.921600
   - symbol: As # 14
     coordinates: [  0.7175839000000001,  0.1021180000000000,  0.5000000000000000 ]
     mass: 74.921600
   - symbol: As # 15
     coordinates: [  0.2824161000000000,  0.1021180000000000,  0.0000000000000000 ]
     mass: 74.921600
   - symbol: As # 16
     coordinates: [  0.2175839000000000,  0.3978820000000000,  0.5000000000000000 ]
     mass: 74.921600
   - symbol: As # 17
     coordinates: [  0.2824161000000000,  0.8978820000000000,  0.5000000000000000 ]
     mass: 74.921600
   - symbol: As # 18
     coordinates: [  0.2175839000000000,  0.6021180000000000,  0.0000000000000000 ]
     mass: 74.921600
   - symbol: As # 19
     coordinates: [  0.7824160999999999,  0.6021180000000000,  0.5000000000000000 ]
     mass: 74.921600
   - symbol: As # 20
     coordinates: [  0.7175839000000001,  0.8978820000000000,  0.0000000000000000 ]
     mass: 74.921600
   - symbol: In # 21
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 114.818000
   - symbol: In # 22
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 114.818000
   - symbol: In # 23
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 114.818000
   - symbol: In # 24
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 114.818000
   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

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