Materials id 16934 / BaLaAlO4 / P2_12_12_1 (19)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_12_12_1 (19) / P 2ac 2ab
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-16934-20180417.tar.lzma <./mp-16934-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16934/ <https://www.materialsproject.org/materials/mp-16934/>`_

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

.. image:: mp-16934-band.png

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

.. image:: mp-16934-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16934-tprops.png

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

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

::

   lattice:
   - [     5.8071787600000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.2238492200000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.8195583499999994 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7576514100000000,  0.4877592700000000,  0.8258564300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2576514100000000,  0.0122407300000000,  0.1741435700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2423485900000000,  0.9877592700000000,  0.6741435700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7423485900000000,  0.5122407300000000,  0.3258564300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1315834500000000,  0.7483954700000000,  0.9544771000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6315834500000000,  0.7516045300000000,  0.0455229000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8684165500000000,  0.2483954700000000,  0.5455229000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3684165500000000,  0.2516045300000000,  0.4544771000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2399063600000000,  0.4360994400000000,  0.8128873599999999 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7399063600000000,  0.0639005600000000,  0.1871126400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7600936400000000,  0.9360994400000000,  0.6871126400000001 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2600936400000000,  0.5639005600000000,  0.3128873600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4958302100000000,  0.5881330000000000,  0.5762192500000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9958302100000000,  0.9118670000000000,  0.4237807500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5041697900000000,  0.0881330000000000,  0.9237807500000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0041697900000000,  0.4118670000000000,  0.0762192500000000 ]
     mass: 15.999400
   - symbol: Al # 17
     coordinates: [  0.0168580600000000,  0.5282011000000000,  0.9168806600000000 ]
     mass: 26.981539
   - symbol: Al # 18
     coordinates: [  0.5168580600000000,  0.9717989000000000,  0.0831193400000000 ]
     mass: 26.981539
   - symbol: Al # 19
     coordinates: [  0.9831419400000000,  0.0282011000000000,  0.5831193400000000 ]
     mass: 26.981539
   - symbol: Al # 20
     coordinates: [  0.4831419400000000,  0.4717989000000000,  0.4168806600000000 ]
     mass: 26.981539
   - symbol: Ba # 21
     coordinates: [  0.0107811300000000,  0.0846192700000000,  0.9192503600000000 ]
     mass: 137.327000
   - symbol: Ba # 22
     coordinates: [  0.4892188700000000,  0.9153807300000000,  0.4192503600000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.5107811300000000,  0.4153807300000000,  0.0807496400000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.9892188700000000,  0.5846192700000000,  0.5807496400000000 ]
     mass: 137.327000
   - symbol: La # 25
     coordinates: [  0.5154259700000000,  0.2522473600000000,  0.6984665500000000 ]
     mass: 138.905470
   - symbol: La # 26
     coordinates: [  0.4845740300000000,  0.7522473600000000,  0.8015334500000000 ]
     mass: 138.905470
   - symbol: La # 27
     coordinates: [  0.9845740300000000,  0.7477526400000000,  0.1984665500000000 ]
     mass: 138.905470
   - symbol: La # 28
     coordinates: [  0.0154259700000000,  0.2477526400000000,  0.3015334500000000 ]
     mass: 138.905470
   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