Materials id 7293 / HgPSe3 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-7293-20180417.tar.lzma <./mp-7293-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7293/ <https://www.materialsproject.org/materials/mp-7293/>`_

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

.. image:: mp-7293-band.png

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

.. image:: mp-7293-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7293-tprops.png

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

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

::

   lattice:
   - [     6.4692301700000003,     0.0000000000000000,    -0.0118069600000000 ] # a
   - [     0.0000000000000000,    11.3567259899999993,     0.0000000000000000 ] # b
   - [    -2.0532344000000000,     0.0000000000000000,    13.5297923800000000 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.2970931000000000,  0.2319912600000000,  0.0829906100000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.7029069000000000,  0.2319912600000000,  0.4170093900000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.2029069000000000,  0.2680087400000000,  0.9170093900000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.7970931000000000,  0.2680087400000000,  0.5829906100000000 ]
     mass: 30.973762
   - symbol: P  # 5
     coordinates: [  0.7970931000000000,  0.7319912600000000,  0.0829906100000000 ]
     mass: 30.973762
   - symbol: P  # 6
     coordinates: [  0.2029069000000000,  0.7319912600000000,  0.4170093900000000 ]
     mass: 30.973762
   - symbol: P  # 7
     coordinates: [  0.7029069000000000,  0.7680087400000000,  0.9170093900000000 ]
     mass: 30.973762
   - symbol: P  # 8
     coordinates: [  0.2970931000000000,  0.7680087400000000,  0.5829906100000000 ]
     mass: 30.973762
   - symbol: Se # 9
     coordinates: [  0.1361259500000000,  0.3093217000000000,  0.6102711400000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.8638740499999999,  0.3093217000000000,  0.8897288600000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.3638740500000000,  0.1906783000000000,  0.3897288600000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.6361259500000001,  0.1906783000000000,  0.1102711400000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.6099939000000000,  0.4198040900000000,  0.6216026600000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.3900061000000000,  0.4198040900000000,  0.8783973400000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.8900061000000000,  0.0801959100000000,  0.3783973400000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.1099939000000000,  0.0801959100000000,  0.1216026600000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.2725219800000000,  0.1073559300000000,  0.8401448800000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.7274780199999999,  0.1073559300000000,  0.6598551200000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.2274780200000000,  0.3926440700000000,  0.1598551200000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.7725219800000001,  0.3926440700000000,  0.3401448800000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.6361259500000001,  0.8093217000000000,  0.6102711400000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.3638740500000000,  0.8093217000000000,  0.8897288600000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.8638740499999999,  0.6906783000000000,  0.3897288600000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.1361259500000000,  0.6906783000000000,  0.1102711400000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.1099939000000000,  0.9198040900000000,  0.6216026600000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.8900061000000000,  0.9198040900000000,  0.8783973400000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.3900061000000000,  0.5801959100000000,  0.3783973400000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.6099939000000000,  0.5801959100000000,  0.1216026600000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.7725219800000001,  0.6073559300000000,  0.8401448800000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.2274780200000000,  0.6073559300000000,  0.6598551200000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.7274780199999999,  0.8926440700000000,  0.1598551200000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.2725219800000000,  0.8926440700000000,  0.3401448800000000 ]
     mass: 78.960000
   - symbol: Hg # 33
     coordinates: [  0.1733627500000000,  0.4009599700000000,  0.4262665300000000 ]
     mass: 200.590000
   - symbol: Hg # 34
     coordinates: [  0.8266372500000000,  0.4009599700000000,  0.0737334700000000 ]
     mass: 200.590000
   - symbol: Hg # 35
     coordinates: [  0.3266372500000000,  0.0990400300000000,  0.5737334700000000 ]
     mass: 200.590000
   - symbol: Hg # 36
     coordinates: [  0.6733627500000000,  0.0990400300000000,  0.9262665300000000 ]
     mass: 200.590000
   - symbol: Hg # 37
     coordinates: [  0.6733627500000000,  0.9009599700000001,  0.4262665300000000 ]
     mass: 200.590000
   - symbol: Hg # 38
     coordinates: [  0.3266372500000000,  0.9009599700000001,  0.0737334700000000 ]
     mass: 200.590000
   - symbol: Hg # 39
     coordinates: [  0.8266372500000000,  0.5990400299999999,  0.5737334700000000 ]
     mass: 200.590000
   - symbol: Hg # 40
     coordinates: [  0.1733627500000000,  0.5990400299999999,  0.9262665300000000 ]
     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
   - 25
   - 26
   - 27
   - 28
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40

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