Materials id 17307 / K2Hg3(GeSe4)2 / Aea2 (41)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Aea2 (41) / A 2 -2ac
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17307-20180417.tar.lzma <./mp-17307-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17307/ <https://www.materialsproject.org/materials/mp-17307/>`_

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

.. image:: mp-17307-band.png

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

.. image:: mp-17307-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17307-tprops.png

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

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

::

   lattice:
   - [    19.9704442499999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.0587416399999992,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.6518373900000007 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.8816484300000000,  0.7945526300000000,  0.6796620000000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.1183515700000000,  0.2054473700000000,  0.6796620000000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.6183515700000000,  0.2945526300000000,  0.6796620000000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.3816484300000000,  0.7054473700000000,  0.6796620000000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.8816484300000000,  0.2945526300000000,  0.1796620000000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.1183515700000000,  0.7054473700000000,  0.1796620000000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.6183515700000000,  0.7945526300000000,  0.1796620000000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.3816484300000000,  0.2054473700000000,  0.1796620000000000 ]
     mass: 39.098300
   - symbol: Ge # 9
     coordinates: [  0.6330490400000000,  0.7880704900000000,  0.6857236700000000 ]
     mass: 72.640000
   - symbol: Ge # 10
     coordinates: [  0.3669509600000000,  0.2119295100000000,  0.6857236700000000 ]
     mass: 72.640000
   - symbol: Ge # 11
     coordinates: [  0.1330490400000000,  0.7119295100000000,  0.6857236700000000 ]
     mass: 72.640000
   - symbol: Ge # 12
     coordinates: [  0.8669509600000000,  0.2880704900000000,  0.6857236700000000 ]
     mass: 72.640000
   - symbol: Ge # 13
     coordinates: [  0.6330490400000000,  0.2880704900000000,  0.1857236700000000 ]
     mass: 72.640000
   - symbol: Ge # 14
     coordinates: [  0.3669509600000000,  0.7119295100000000,  0.1857236700000000 ]
     mass: 72.640000
   - symbol: Ge # 15
     coordinates: [  0.1330490400000000,  0.2119295100000000,  0.1857236700000000 ]
     mass: 72.640000
   - symbol: Ge # 16
     coordinates: [  0.8669509600000000,  0.7880704900000000,  0.1857236700000000 ]
     mass: 72.640000
   - symbol: Se # 17
     coordinates: [  0.4656907200000000,  0.2376486600000000,  0.5309091300000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.5343092800000000,  0.7623513400000000,  0.5309091300000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.2295500100000000,  0.7055710200000000,  0.5349291700000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.7704499900000000,  0.2944289800000000,  0.5349291700000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.2704499900000000,  0.2055710200000000,  0.5349291700000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.7295500100000000,  0.7944289800000000,  0.5349291700000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.3679740600000000,  0.9077233600000000,  0.3393162400000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.6320259400000000,  0.0922766400000000,  0.3393162400000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.1320259400000000,  0.9077233600000000,  0.8393162400000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.8679740600000000,  0.0922766400000000,  0.8393162400000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.1189033800000000,  0.0157454500000000,  0.3351572700000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.8810966200000000,  0.9842545500000000,  0.3351572700000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.3810966200000000,  0.0157454500000000,  0.8351572700000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.6189033800000000,  0.9842545500000000,  0.8351572700000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.0343092800000000,  0.7376486600000000,  0.5309091300000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.9656907200000000,  0.2623513400000000,  0.5309091300000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.4656907200000000,  0.7376486600000000,  0.0309091300000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.5343092800000000,  0.2623513400000000,  0.0309091300000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.2295500100000000,  0.2055710200000000,  0.0349291700000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.7704499900000000,  0.7944289800000000,  0.0349291700000000 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.2704499900000000,  0.7055710200000000,  0.0349291700000000 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.7295500100000000,  0.2944289800000000,  0.0349291700000000 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.3679740600000000,  0.4077233600000000,  0.8393162400000000 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.6320259400000000,  0.5922766400000000,  0.8393162400000000 ]
     mass: 78.960000
   - symbol: Se # 41
     coordinates: [  0.1320259400000000,  0.4077233600000000,  0.3393162400000000 ]
     mass: 78.960000
   - symbol: Se # 42
     coordinates: [  0.8679740600000000,  0.5922766400000000,  0.3393162400000000 ]
     mass: 78.960000
   - symbol: Se # 43
     coordinates: [  0.1189033800000000,  0.5157454500000000,  0.8351572700000000 ]
     mass: 78.960000
   - symbol: Se # 44
     coordinates: [  0.8810966200000000,  0.4842545500000000,  0.8351572700000000 ]
     mass: 78.960000
   - symbol: Se # 45
     coordinates: [  0.3810966200000000,  0.5157454500000000,  0.3351572700000000 ]
     mass: 78.960000
   - symbol: Se # 46
     coordinates: [  0.6189033800000000,  0.4842545500000000,  0.3351572700000000 ]
     mass: 78.960000
   - symbol: Se # 47
     coordinates: [  0.0343092800000000,  0.2376486600000000,  0.0309091300000000 ]
     mass: 78.960000
   - symbol: Se # 48
     coordinates: [  0.9656907200000000,  0.7623513400000000,  0.0309091300000000 ]
     mass: 78.960000
   - symbol: Hg # 49
     coordinates: [  0.7419805900000001,  0.0471370400000000,  0.8800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 50
     coordinates: [  0.2580194100000000,  0.9528629600000000,  0.8800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 51
     coordinates: [  0.7580194099999999,  0.0471370400000000,  0.3800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 52
     coordinates: [  0.2419805900000000,  0.9528629600000000,  0.3800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 53
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5330416200000000 ]
     mass: 200.590000
   - symbol: Hg # 54
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0330416200000000 ]
     mass: 200.590000
   - symbol: Hg # 55
     coordinates: [  0.7419805900000001,  0.5471370400000000,  0.3800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 56
     coordinates: [  0.2580194100000000,  0.4528629600000000,  0.3800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 57
     coordinates: [  0.7580194099999999,  0.5471370400000000,  0.8800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 58
     coordinates: [  0.2419805900000000,  0.4528629600000000,  0.8800467000000000 ]
     mass: 200.590000
   - symbol: Hg # 59
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0330416200000000 ]
     mass: 200.590000
   - symbol: Hg # 60
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5330416200000000 ]
     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
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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