Materials id 15573 / Tl3AsO4 / P6_3 (173)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3 (173) / P 6c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-15573-20180417.tar.lzma <./mp-15573-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15573/ <https://www.materialsproject.org/materials/mp-15573/>`_

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

.. image:: mp-15573-band.png

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

.. image:: mp-15573-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-15573-tprops.png

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

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

::

   lattice:
   - [     8.6020321299999996,    -0.0000001000000000,     0.0000000000000000 ] # a
   - [    -4.3010159699999999,     7.4495783900000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.1772445100000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.4839807900000000,  0.6059682600000000,  0.5825980900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8780125300000000,  0.4839807900000000,  0.0825980900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6059682600000000,  0.1219874700000000,  0.0825980900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3940317400000000,  0.8780125300000000,  0.5825980900000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6498427300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5160192100000000,  0.3940317400000000,  0.0825980900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1498427300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1219874700000000,  0.5160192100000000,  0.5825980900000000 ]
     mass: 15.999400
   - symbol: As # 9
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9836372900000000 ]
     mass: 74.921600
   - symbol: As # 10
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4836372900000000 ]
     mass: 74.921600
   - symbol: Tl # 11
     coordinates: [  0.6425059800000000,  0.7285542900000000,  0.0056085700000000 ]
     mass: 204.383300
   - symbol: Tl # 12
     coordinates: [  0.2714457100000000,  0.9139516900000000,  0.0056085700000000 ]
     mass: 204.383300
   - symbol: Tl # 13
     coordinates: [  0.9139516900000000,  0.6425059800000000,  0.5056085700000000 ]
     mass: 204.383300
   - symbol: Tl # 14
     coordinates: [  0.3574940200000000,  0.2714457100000000,  0.5056085700000000 ]
     mass: 204.383300
   - symbol: Tl # 15
     coordinates: [  0.7285542900000000,  0.0860483100000000,  0.5056085700000000 ]
     mass: 204.383300
   - symbol: Tl # 16
     coordinates: [  0.0860483100000000,  0.3574940200000000,  0.0056085700000000 ]
     mass: 204.383300
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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