Materials id 22908 / BiCl3 / 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-22908-20180417.tar.lzma <./mp-22908-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22908/ <https://www.materialsproject.org/materials/mp-22908/>`_

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

.. image:: mp-22908-band.png

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

.. image:: mp-22908-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-22908-tprops.png

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

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

::

   lattice:
   - [     7.5191011300000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.6447075000000009,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.2849491899999999 ] # c
   points:
   - symbol: Cl # 1
     coordinates: [  0.3269598200000000,  0.9387574400000001,  0.6440756000000000 ]
     mass: 35.453000
   - symbol: Cl # 2
     coordinates: [  0.6730401800000000,  0.4387574400000000,  0.3559244000000000 ]
     mass: 35.453000
   - symbol: Cl # 3
     coordinates: [  0.8269598200000000,  0.9387574400000001,  0.8559244000000000 ]
     mass: 35.453000
   - symbol: Cl # 4
     coordinates: [  0.1730401800000000,  0.4387574400000000,  0.1440756000000000 ]
     mass: 35.453000
   - symbol: Cl # 5
     coordinates: [  0.0462989200000000,  0.2500000000000000,  0.6347690100000000 ]
     mass: 35.453000
   - symbol: Cl # 6
     coordinates: [  0.9537010800000000,  0.7500000000000000,  0.3652309900000000 ]
     mass: 35.453000
   - symbol: Cl # 7
     coordinates: [  0.5462989200000000,  0.2500000000000000,  0.8652309900000000 ]
     mass: 35.453000
   - symbol: Cl # 8
     coordinates: [  0.4537010800000000,  0.7500000000000000,  0.1347690100000000 ]
     mass: 35.453000
   - symbol: Cl # 9
     coordinates: [  0.1730401800000000,  0.0612425600000000,  0.1440756000000000 ]
     mass: 35.453000
   - symbol: Cl # 10
     coordinates: [  0.8269598200000000,  0.5612425599999999,  0.8559244000000000 ]
     mass: 35.453000
   - symbol: Cl # 11
     coordinates: [  0.6730401800000000,  0.0612425600000000,  0.3559244000000000 ]
     mass: 35.453000
   - symbol: Cl # 12
     coordinates: [  0.3269598200000000,  0.5612425599999999,  0.6440756000000000 ]
     mass: 35.453000
   - symbol: Bi # 13
     coordinates: [  0.5797984300000000,  0.7500000000000000,  0.5089121400000000 ]
     mass: 208.980400
   - symbol: Bi # 14
     coordinates: [  0.4202015700000000,  0.2500000000000000,  0.4910878600000000 ]
     mass: 208.980400
   - symbol: Bi # 15
     coordinates: [  0.0797984300000000,  0.7500000000000000,  0.9910878600000000 ]
     mass: 208.980400
   - symbol: Bi # 16
     coordinates: [  0.9202015700000000,  0.2500000000000000,  0.0089121400000000 ]
     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