Materials id 5189 / AlAsO4 / P3_121 (152)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P3_121 (152) / P 31 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-5189-20180417.tar.lzma <./mp-5189-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5189/ <https://www.materialsproject.org/materials/mp-5189/>`_

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

.. image:: mp-5189-band.png

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

.. image:: mp-5189-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5189-tprops.png

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

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

::

   lattice:
   - [     5.0509759399999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.5254879799999999,     4.3742734800000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.3016213299999997 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8822341200000000,  0.5961302100000000,  0.5465247900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7138960900000000,  0.1177658800000000,  0.2131914500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4038697900000000,  0.2861039100000000,  0.8798581200000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2861039100000000,  0.4038697900000000,  0.1201418800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5961302100000000,  0.8822341200000000,  0.4534752100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1177658800000000,  0.7138960900000000,  0.7868085500000001 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1082773600000000,  0.7019758300000000,  0.2810502400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5936984600000000,  0.8917226400000000,  0.9477169100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2980241700000000,  0.4063015400000000,  0.6143835700000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4063015400000000,  0.2980241700000000,  0.3856164300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7019758300000000,  0.1082773600000000,  0.7189497600000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8917226400000000,  0.5936984600000000,  0.0522830900000000 ]
     mass: 15.999400
   - symbol: Al # 13
     coordinates: [  0.4581040500000000,  0.0000000000000000,  0.3333333300000000 ]
     mass: 26.981539
   - symbol: Al # 14
     coordinates: [  0.5418959500000000,  0.5418959500000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 15
     coordinates: [  0.0000000000000000,  0.4581040500000000,  0.6666666700000000 ]
     mass: 26.981539
   - symbol: As # 16
     coordinates: [  0.4562098600000000,  0.0000000000000000,  0.8333333300000000 ]
     mass: 74.921600
   - symbol: As # 17
     coordinates: [  0.5437901400000000,  0.5437901400000000,  0.5000000000000000 ]
     mass: 74.921600
   - symbol: As # 18
     coordinates: [  0.0000000000000000,  0.4562098600000000,  0.1666666700000000 ]
     mass: 74.921600
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18

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