Materials id 23237 / BiF3 / 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-23237-20180417.tar.lzma <./mp-23237-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23237/ <https://www.materialsproject.org/materials/mp-23237/>`_

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

.. image:: mp-23237-band.png

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

.. image:: mp-23237-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23237-tprops.png

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

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

::

   lattice:
   - [     6.7277601799999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.1529206299999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.3877796399999998 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.1634013700000000,  0.4328196100000000,  0.3975892300000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.3365986300000000,  0.5671803900000000,  0.8975892300000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.6634013700000000,  0.0671803900000000,  0.1024107700000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.8365986300000000,  0.9328196100000000,  0.6024107700000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.5149603699999999,  0.2500000000000000,  0.5698463600000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.9850396300000001,  0.7500000000000000,  0.0698463600000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.0149603700000000,  0.2500000000000000,  0.9301536400000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.4850396300000000,  0.7500000000000000,  0.4301536400000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.1634013700000000,  0.0671803900000000,  0.3975892300000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.3365986300000000,  0.9328196100000000,  0.8975892300000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.6634013700000000,  0.4328196100000000,  0.1024107700000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.8365986300000000,  0.5671803900000000,  0.6024107700000000 ]
     mass: 18.998403
   - symbol: Bi # 13
     coordinates: [  0.6295472500000000,  0.7500000000000000,  0.9314123600000001 ]
     mass: 208.980400
   - symbol: Bi # 14
     coordinates: [  0.8704527500000000,  0.2500000000000000,  0.4314123600000000 ]
     mass: 208.980400
   - symbol: Bi # 15
     coordinates: [  0.1295472500000000,  0.7500000000000000,  0.5685876399999999 ]
     mass: 208.980400
   - symbol: Bi # 16
     coordinates: [  0.3704527500000000,  0.2500000000000000,  0.0685876400000000 ]
     mass: 208.980400
   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