Materials id 7212 / CsSmHgSe3 / Cmcm (63)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-7212-20180417.tar.lzma <./mp-7212-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7212/ <https://www.materialsproject.org/materials/mp-7212/>`_

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

.. image:: mp-7212-band.png

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

.. image:: mp-7212-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7212-tprops.png

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

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

::

   lattice:
   - [     4.2722562100000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    15.8230202000000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.0518548100000000 ] # c
   points:
   - symbol: Se # 1
     coordinates: [  0.5000000000000000,  0.4350755800000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 2
     coordinates: [  0.0000000000000000,  0.0649244200000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 3
     coordinates: [  0.0000000000000000,  0.3767379900000000,  0.5452099800000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.0000000000000000,  0.3767379900000000,  0.9547900200000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.5000000000000000,  0.1232620100000000,  0.0452099800000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.5000000000000000,  0.1232620100000000,  0.4547900200000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.0000000000000000,  0.9350755800000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.5000000000000000,  0.5649244200000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.5000000000000000,  0.8767379900000000,  0.5452099800000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.5000000000000000,  0.8767379900000000,  0.9547900200000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.0000000000000000,  0.6232620100000000,  0.0452099800000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.0000000000000000,  0.6232620100000000,  0.4547900200000000 ]
     mass: 78.960000
   - symbol: Cs # 13
     coordinates: [  0.0000000000000000,  0.2536569200000000,  0.2500000000000000 ]
     mass: 132.905452
   - symbol: Cs # 14
     coordinates: [  0.5000000000000000,  0.2463430800000000,  0.7500000000000000 ]
     mass: 132.905452
   - symbol: Cs # 15
     coordinates: [  0.5000000000000000,  0.7536569200000000,  0.2500000000000000 ]
     mass: 132.905452
   - symbol: Cs # 16
     coordinates: [  0.0000000000000000,  0.7463430800000000,  0.7500000000000000 ]
     mass: 132.905452
   - symbol: Sm # 17
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 150.360000
   - symbol: Sm # 18
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 150.360000
   - symbol: Sm # 19
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 150.360000
   - symbol: Sm # 20
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 150.360000
   - symbol: Hg # 21
     coordinates: [  0.0000000000000000,  0.4580960300000000,  0.7500000000000000 ]
     mass: 200.590000
   - symbol: Hg # 22
     coordinates: [  0.5000000000000000,  0.0419039700000000,  0.2500000000000000 ]
     mass: 200.590000
   - symbol: Hg # 23
     coordinates: [  0.5000000000000000,  0.9580960300000000,  0.7500000000000000 ]
     mass: 200.590000
   - symbol: Hg # 24
     coordinates: [  0.0000000000000000,  0.5419039700000000,  0.2500000000000000 ]
     mass: 200.590000
   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

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