Materials id 16834 / Zn3(AsO4)2 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-16834-20180417.tar.lzma <./mp-16834-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16834/ <https://www.materialsproject.org/materials/mp-16834/>`_

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

.. image:: mp-16834-band.png

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

.. image:: mp-16834-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16834-tprops.png

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

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

::

   lattice:
   - [     5.2818553200000000,     0.0000000000000000,    -0.0011096500000000 ] # a
   - [     0.0000000000000000,     8.4769420100000001,     0.0000000000000000 ] # b
   - [    -4.3578006199999999,     0.0000000000000000,     7.7148326999999997 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2885857200000000,  0.9346604200000000,  0.8637403500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7114142800000000,  0.4346604200000000,  0.6362596500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7114142800000000,  0.0653395800000000,  0.1362596500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2885857200000000,  0.5653395800000000,  0.3637403500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7837079900000000,  0.8030717900000000,  0.6166117500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.2162920100000000,  0.3030717900000000,  0.8833882500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2162920100000000,  0.1969282100000000,  0.3833882500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7837079900000000,  0.6969282100000000,  0.1166117500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2195323400000000,  0.8626220300000000,  0.5343043100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7804676600000000,  0.3626220300000000,  0.9656956900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3242521600000000,  0.8704362500000000,  0.2543572800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6757478400000000,  0.3704362500000000,  0.2456427200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6757478400000000,  0.1295637500000000,  0.7456427200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3242521600000000,  0.6295637500000000,  0.7543572800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2195323400000000,  0.6373779700000000,  0.0343043100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7804676600000000,  0.1373779700000000,  0.4656956900000000 ]
     mass: 15.999400
   - symbol: Zn # 17
     coordinates: [  0.5176696100000000,  0.8601538900000000,  0.1106976500000000 ]
     mass: 65.409000
   - symbol: Zn # 18
     coordinates: [  0.4823303900000000,  0.3601538900000000,  0.3893023500000000 ]
     mass: 65.409000
   - symbol: Zn # 19
     coordinates: [  0.4823303900000000,  0.1398461100000000,  0.8893023500000000 ]
     mass: 65.409000
   - symbol: Zn # 20
     coordinates: [  0.5176696100000000,  0.6398461100000000,  0.6106976500000000 ]
     mass: 65.409000
   - symbol: Zn # 21
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 65.409000
   - symbol: Zn # 22
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 65.409000
   - symbol: As # 23
     coordinates: [  0.1473306900000000,  0.6920430500000000,  0.1930053700000000 ]
     mass: 74.921600
   - symbol: As # 24
     coordinates: [  0.8526693100000000,  0.1920430500000000,  0.3069946300000000 ]
     mass: 74.921600
   - symbol: As # 25
     coordinates: [  0.8526693100000000,  0.3079569500000000,  0.8069946300000000 ]
     mass: 74.921600
   - symbol: As # 26
     coordinates: [  0.1473306900000000,  0.8079569500000000,  0.6930053700000000 ]
     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

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