Materials id 9252 / HgS / P3_221 (154)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P3_221 (154) / P 32 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-9252-20180417.tar.lzma <./mp-9252-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9252/ <https://www.materialsproject.org/materials/mp-9252/>`_

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

.. image:: mp-9252-band.png

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

.. image:: mp-9252-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9252-tprops.png

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

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

::

   lattice:
   - [     4.1110195100000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.0555097500000001,     3.5602473200000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.3960601300000004 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.4913146100000000,  0.4913146100000000,  0.5000000000000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.0000000000000000,  0.5086853900000000,  0.8333333300000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.5086853900000000,  0.0000000000000000,  0.1666666700000000 ]
     mass: 32.065000
   - symbol: Hg # 4
     coordinates: [  0.3010430800000000,  0.3010430800000000,  0.0000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 5
     coordinates: [  0.0000000000000000,  0.6989569200000000,  0.3333333300000000 ]
     mass: 200.590000
   - symbol: Hg # 6
     coordinates: [  0.6989569200000000,  0.0000000000000000,  0.6666666700000000 ]
     mass: 200.590000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6

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