Materials id 5363 / Hg2TeO5 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5363-20180417.tar.lzma <./mp-5363-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5363/ <https://www.materialsproject.org/materials/mp-5363/>`_

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

.. image:: mp-5363-band.png

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

.. image:: mp-5363-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5363-tprops.png

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

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

::

   lattice:
   - [     7.3903086299999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.9094901999999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.9908216599999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8338283600000000,  0.1494907500000000,  0.6866672300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1661716400000000,  0.8505092500000000,  0.1866672300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3338283600000000,  0.3505092500000000,  0.6866672300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6661716400000000,  0.6494907500000000,  0.1866672300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7161937300000000,  0.4513219800000000,  0.9410066100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.2838062700000000,  0.5486780200000000,  0.4410066100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2161937300000000,  0.0486780200000000,  0.9410066100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7838062700000000,  0.9513219800000000,  0.4410066100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6181571200000000,  0.3762226000000000,  0.5023046500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3818428800000000,  0.6237774000000000,  0.0023046500000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1181571200000000,  0.1237774000000000,  0.5023046500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8818428800000000,  0.8762226000000000,  0.0023046500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9461933500000000,  0.5432238400000000,  0.5534539400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0538066500000000,  0.4567761600000000,  0.0534539400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4461933500000000,  0.9567761600000000,  0.5534539400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5538066500000000,  0.0432238400000000,  0.0534539400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9122524400000001,  0.3394499000000000,  0.3174138200000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0877475600000000,  0.6605501000000000,  0.8174138200000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.4122524400000000,  0.1605501000000000,  0.3174138200000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5877475599999999,  0.8394499000000000,  0.8174138200000000 ]
     mass: 15.999400
   - symbol: Te # 21
     coordinates: [  0.8654284400000000,  0.2400690000000000,  0.5024123600000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.1345715600000000,  0.7599310000000000,  0.0024123600000000 ]
     mass: 127.600000
   - symbol: Te # 23
     coordinates: [  0.3654284400000000,  0.2599310000000000,  0.5024123600000000 ]
     mass: 127.600000
   - symbol: Te # 24
     coordinates: [  0.6345715600000000,  0.7400690000000000,  0.0024123600000000 ]
     mass: 127.600000
   - symbol: Hg # 25
     coordinates: [  0.7320436700000000,  0.2268113400000000,  0.1726779700000000 ]
     mass: 200.590000
   - symbol: Hg # 26
     coordinates: [  0.2679563300000000,  0.7731886600000000,  0.6726779700000000 ]
     mass: 200.590000
   - symbol: Hg # 27
     coordinates: [  0.2320436700000000,  0.2731886600000000,  0.1726779700000000 ]
     mass: 200.590000
   - symbol: Hg # 28
     coordinates: [  0.7679563300000000,  0.7268113400000000,  0.6726779700000000 ]
     mass: 200.590000
   - symbol: Hg # 29
     coordinates: [  0.5216119800000000,  0.2269484100000000,  0.8352134200000000 ]
     mass: 200.590000
   - symbol: Hg # 30
     coordinates: [  0.4783880200000000,  0.7730515900000000,  0.3352134200000000 ]
     mass: 200.590000
   - symbol: Hg # 31
     coordinates: [  0.0216119800000000,  0.2730515900000000,  0.8352134200000000 ]
     mass: 200.590000
   - symbol: Hg # 32
     coordinates: [  0.9783880200000000,  0.7269484100000000,  0.3352134200000000 ]
     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

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