Materials id 17186 / Ca3AlAs3 / 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-17186-20180417.tar.lzma <./mp-17186-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17186/ <https://www.materialsproject.org/materials/mp-17186/>`_

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

.. image:: mp-17186-band.png

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

.. image:: mp-17186-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17186-tprops.png

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

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

::

   lattice:
   - [    12.0966047000000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.1736667900000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.2264918199999997 ] # c
   points:
   - symbol: Al # 1
     coordinates: [  0.9392674200000000,  0.7500000000000000,  0.7980406200000000 ]
     mass: 26.981539
   - symbol: Al # 2
     coordinates: [  0.0607325800000000,  0.2500000000000000,  0.2019593800000000 ]
     mass: 26.981539
   - symbol: Al # 3
     coordinates: [  0.5607325800000000,  0.2500000000000000,  0.2980406200000000 ]
     mass: 26.981539
   - symbol: Al # 4
     coordinates: [  0.4392674200000000,  0.7500000000000000,  0.7019593800000000 ]
     mass: 26.981539
   - symbol: Ca # 5
     coordinates: [  0.8515269300000000,  0.2500000000000000,  0.0008235400000000 ]
     mass: 40.078000
   - symbol: Ca # 6
     coordinates: [  0.3515269300000000,  0.2500000000000000,  0.4991764600000000 ]
     mass: 40.078000
   - symbol: Ca # 7
     coordinates: [  0.1484730700000000,  0.7500000000000000,  0.9991764600000000 ]
     mass: 40.078000
   - symbol: Ca # 8
     coordinates: [  0.2277430500000000,  0.7500000000000000,  0.2868220800000000 ]
     mass: 40.078000
   - symbol: Ca # 9
     coordinates: [  0.4344948200000000,  0.7500000000000000,  0.1076490700000000 ]
     mass: 40.078000
   - symbol: Ca # 10
     coordinates: [  0.5655051800000001,  0.2500000000000000,  0.8923509300000000 ]
     mass: 40.078000
   - symbol: Ca # 11
     coordinates: [  0.9344948199999999,  0.7500000000000000,  0.3923509300000000 ]
     mass: 40.078000
   - symbol: Ca # 12
     coordinates: [  0.0655051800000000,  0.2500000000000000,  0.6076490700000000 ]
     mass: 40.078000
   - symbol: Ca # 13
     coordinates: [  0.2722569500000000,  0.2500000000000000,  0.7868220800000000 ]
     mass: 40.078000
   - symbol: Ca # 14
     coordinates: [  0.7277430499999999,  0.7500000000000000,  0.2131779200000000 ]
     mass: 40.078000
   - symbol: Ca # 15
     coordinates: [  0.7722569500000001,  0.2500000000000000,  0.7131779200000000 ]
     mass: 40.078000
   - symbol: Ca # 16
     coordinates: [  0.6484730700000000,  0.7500000000000000,  0.5008235400000000 ]
     mass: 40.078000
   - symbol: As # 17
     coordinates: [  0.4586891700000000,  0.7500000000000000,  0.3518760500000000 ]
     mass: 74.921600
   - symbol: As # 18
     coordinates: [  0.5413108300000000,  0.2500000000000000,  0.6481239500000000 ]
     mass: 74.921600
   - symbol: As # 19
     coordinates: [  0.9586891700000000,  0.7500000000000000,  0.1481239500000000 ]
     mass: 74.921600
   - symbol: As # 20
     coordinates: [  0.0413108300000000,  0.2500000000000000,  0.8518760500000000 ]
     mass: 74.921600
   - symbol: As # 21
     coordinates: [  0.3952276700000000,  0.7500000000000000,  0.8864851700000000 ]
     mass: 74.921600
   - symbol: As # 22
     coordinates: [  0.6047723300000000,  0.2500000000000000,  0.1135148300000000 ]
     mass: 74.921600
   - symbol: As # 23
     coordinates: [  0.8952276700000000,  0.7500000000000000,  0.6135148300000000 ]
     mass: 74.921600
   - symbol: As # 24
     coordinates: [  0.1047723300000000,  0.2500000000000000,  0.3864851700000000 ]
     mass: 74.921600
   - symbol: As # 25
     coordinates: [  0.2512823800000000,  0.7500000000000000,  0.6237001000000000 ]
     mass: 74.921600
   - symbol: As # 26
     coordinates: [  0.7487176200000000,  0.2500000000000000,  0.3762999000000000 ]
     mass: 74.921600
   - symbol: As # 27
     coordinates: [  0.7512823800000000,  0.7500000000000000,  0.8762999000000000 ]
     mass: 74.921600
   - symbol: As # 28
     coordinates: [  0.2487176200000000,  0.2500000000000000,  0.1237001000000000 ]
     mass: 74.921600
   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