Materials id 22965 / BiTeI / P3m1 (156)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P3m1 (156) / P 3 -2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-22965-20180417.tar.lzma <./mp-22965-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22965/ <https://www.materialsproject.org/materials/mp-22965/>`_

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

.. image:: mp-22965-band.png

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

.. image:: mp-22965-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-22965-tprops.png

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

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

::

   lattice:
   - [     4.3402323400000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.1701161600000001,     3.7587514600000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.8217310199999996 ] # c
   points:
   - symbol: Te # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6713133700000000 ]
     mass: 127.600000
   - symbol: I  # 2
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2266820100000000 ]
     mass: 126.904470
   - symbol: Bi # 3
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9213046300000000 ]
     mass: 208.980400
   poscar_order:
   - 1
   - 2
   - 3

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