Materials id 23592 / Ag2Hg7(As2I3)2 / Pa-3 (205)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pa-3 (205) / -P 2ac 2ab 3
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23592-20180417.tar.lzma <./mp-23592-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23592/ <https://www.materialsproject.org/materials/mp-23592/>`_

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

.. image:: mp-23592-band.png

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

.. image:: mp-23592-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23592-tprops.png

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

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

::

   lattice:
   - [    13.1800640799999993,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    13.1800640799999993,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.1800640799999993 ] # c
   points:
   - symbol: As # 1
     coordinates: [  0.0530111300000000,  0.0530111300000000,  0.0530111300000000 ]
     mass: 74.921600
   - symbol: As # 2
     coordinates: [  0.4469888700000000,  0.9469888700000000,  0.5530111300000000 ]
     mass: 74.921600
   - symbol: As # 3
     coordinates: [  0.5530111300000000,  0.4469888700000000,  0.9469888700000000 ]
     mass: 74.921600
   - symbol: As # 4
     coordinates: [  0.9469888700000000,  0.5530111300000000,  0.4469888700000000 ]
     mass: 74.921600
   - symbol: As # 5
     coordinates: [  0.9469888700000000,  0.9469888700000000,  0.9469888700000000 ]
     mass: 74.921600
   - symbol: As # 6
     coordinates: [  0.5530111300000000,  0.0530111300000000,  0.4469888700000000 ]
     mass: 74.921600
   - symbol: As # 7
     coordinates: [  0.4469888700000000,  0.5530111300000000,  0.0530111300000000 ]
     mass: 74.921600
   - symbol: As # 8
     coordinates: [  0.0530111300000000,  0.4469888700000000,  0.5530111300000000 ]
     mass: 74.921600
   - symbol: As # 9
     coordinates: [  0.3893811900000000,  0.3893811900000000,  0.3893811900000000 ]
     mass: 74.921600
   - symbol: As # 10
     coordinates: [  0.1106188100000000,  0.6106188100000000,  0.8893811900000000 ]
     mass: 74.921600
   - symbol: As # 11
     coordinates: [  0.8893811900000000,  0.1106188100000000,  0.6106188100000000 ]
     mass: 74.921600
   - symbol: As # 12
     coordinates: [  0.6106188100000000,  0.8893811900000000,  0.1106188100000000 ]
     mass: 74.921600
   - symbol: As # 13
     coordinates: [  0.6106188100000000,  0.6106188100000000,  0.6106188100000000 ]
     mass: 74.921600
   - symbol: As # 14
     coordinates: [  0.8893811900000000,  0.3893811900000000,  0.1106188100000000 ]
     mass: 74.921600
   - symbol: As # 15
     coordinates: [  0.1106188100000000,  0.8893811900000000,  0.3893811900000000 ]
     mass: 74.921600
   - symbol: As # 16
     coordinates: [  0.3893811900000000,  0.1106188100000000,  0.8893811900000000 ]
     mass: 74.921600
   - symbol: Ag # 17
     coordinates: [  0.2072253900000000,  0.2072253900000000,  0.2072253900000000 ]
     mass: 107.868200
   - symbol: Ag # 18
     coordinates: [  0.2927746100000000,  0.7927746100000000,  0.7072253900000000 ]
     mass: 107.868200
   - symbol: Ag # 19
     coordinates: [  0.7072253900000000,  0.2927746100000000,  0.7927746100000000 ]
     mass: 107.868200
   - symbol: Ag # 20
     coordinates: [  0.7927746100000000,  0.7072253900000000,  0.2927746100000000 ]
     mass: 107.868200
   - symbol: Ag # 21
     coordinates: [  0.7927746100000000,  0.7927746100000000,  0.7927746100000000 ]
     mass: 107.868200
   - symbol: Ag # 22
     coordinates: [  0.7072253900000000,  0.2072253900000000,  0.2927746100000000 ]
     mass: 107.868200
   - symbol: Ag # 23
     coordinates: [  0.2927746100000000,  0.7072253900000000,  0.2072253900000000 ]
     mass: 107.868200
   - symbol: Ag # 24
     coordinates: [  0.2072253900000000,  0.2927746100000000,  0.7072253900000000 ]
     mass: 107.868200
   - symbol: I  # 25
     coordinates: [  0.1616196700000000,  0.5550770200000000,  0.2494700300000000 ]
     mass: 126.904470
   - symbol: I  # 26
     coordinates: [  0.2494700300000000,  0.1616196700000000,  0.5550770200000000 ]
     mass: 126.904470
   - symbol: I  # 27
     coordinates: [  0.5550770200000000,  0.2494700300000000,  0.1616196700000000 ]
     mass: 126.904470
   - symbol: I  # 28
     coordinates: [  0.9449229800000000,  0.7505299700000000,  0.6616196700000000 ]
     mass: 126.904470
   - symbol: I  # 29
     coordinates: [  0.7494700300000000,  0.3383803300000000,  0.4449229800000000 ]
     mass: 126.904470
   - symbol: I  # 30
     coordinates: [  0.4449229800000000,  0.7494700300000000,  0.3383803300000000 ]
     mass: 126.904470
   - symbol: I  # 31
     coordinates: [  0.2505299700000000,  0.8383803300000000,  0.0550770200000000 ]
     mass: 126.904470
   - symbol: I  # 32
     coordinates: [  0.7505299700000000,  0.6616196700000000,  0.9449229800000000 ]
     mass: 126.904470
   - symbol: I  # 33
     coordinates: [  0.0550770200000000,  0.2505299700000000,  0.8383803300000000 ]
     mass: 126.904470
   - symbol: I  # 34
     coordinates: [  0.6616196700000000,  0.9449229800000000,  0.7505299700000000 ]
     mass: 126.904470
   - symbol: I  # 35
     coordinates: [  0.8383803300000000,  0.0550770200000000,  0.2505299700000000 ]
     mass: 126.904470
   - symbol: I  # 36
     coordinates: [  0.3383803300000000,  0.4449229800000000,  0.7494700300000000 ]
     mass: 126.904470
   - symbol: I  # 37
     coordinates: [  0.8383803300000000,  0.4449229800000000,  0.7505299700000000 ]
     mass: 126.904470
   - symbol: I  # 38
     coordinates: [  0.7505299700000000,  0.8383803300000000,  0.4449229800000000 ]
     mass: 126.904470
   - symbol: I  # 39
     coordinates: [  0.4449229800000000,  0.7505299700000000,  0.8383803300000000 ]
     mass: 126.904470
   - symbol: I  # 40
     coordinates: [  0.0550770200000000,  0.2494700300000000,  0.3383803300000000 ]
     mass: 126.904470
   - symbol: I  # 41
     coordinates: [  0.2505299700000000,  0.6616196700000000,  0.5550770200000000 ]
     mass: 126.904470
   - symbol: I  # 42
     coordinates: [  0.5550770200000000,  0.2505299700000000,  0.6616196700000000 ]
     mass: 126.904470
   - symbol: I  # 43
     coordinates: [  0.7494700300000000,  0.1616196700000000,  0.9449229800000000 ]
     mass: 126.904470
   - symbol: I  # 44
     coordinates: [  0.2494700300000000,  0.3383803300000000,  0.0550770200000000 ]
     mass: 126.904470
   - symbol: I  # 45
     coordinates: [  0.9449229800000000,  0.7494700300000000,  0.1616196700000000 ]
     mass: 126.904470
   - symbol: I  # 46
     coordinates: [  0.3383803300000000,  0.0550770200000000,  0.2494700300000000 ]
     mass: 126.904470
   - symbol: I  # 47
     coordinates: [  0.1616196700000000,  0.9449229800000000,  0.7494700300000000 ]
     mass: 126.904470
   - symbol: I  # 48
     coordinates: [  0.6616196700000000,  0.5550770200000000,  0.2505299700000000 ]
     mass: 126.904470
   - symbol: Hg # 49
     coordinates: [  0.2080646600000000,  0.4137606200000000,  0.4443365500000000 ]
     mass: 200.590000
   - symbol: Hg # 50
     coordinates: [  0.4443365500000000,  0.2080646600000000,  0.4137606200000000 ]
     mass: 200.590000
   - symbol: Hg # 51
     coordinates: [  0.4137606200000000,  0.4443365500000000,  0.2080646600000000 ]
     mass: 200.590000
   - symbol: Hg # 52
     coordinates: [  0.0862393800000000,  0.5556634499999999,  0.7080646600000000 ]
     mass: 200.590000
   - symbol: Hg # 53
     coordinates: [  0.9443365500000001,  0.2919353400000000,  0.5862393800000000 ]
     mass: 200.590000
   - symbol: Hg # 54
     coordinates: [  0.5862393800000000,  0.9443365500000001,  0.2919353400000000 ]
     mass: 200.590000
   - symbol: Hg # 55
     coordinates: [  0.0556634500000000,  0.7919353400000000,  0.9137606200000000 ]
     mass: 200.590000
   - symbol: Hg # 56
     coordinates: [  0.5556634499999999,  0.7080646600000000,  0.0862393800000000 ]
     mass: 200.590000
   - symbol: Hg # 57
     coordinates: [  0.9137606200000000,  0.0556634500000000,  0.7919353400000000 ]
     mass: 200.590000
   - symbol: Hg # 58
     coordinates: [  0.7080646600000000,  0.0862393800000000,  0.5556634499999999 ]
     mass: 200.590000
   - symbol: Hg # 59
     coordinates: [  0.7919353400000000,  0.9137606200000000,  0.0556634500000000 ]
     mass: 200.590000
   - symbol: Hg # 60
     coordinates: [  0.2919353400000000,  0.5862393800000000,  0.9443365500000001 ]
     mass: 200.590000
   - symbol: Hg # 61
     coordinates: [  0.7919353400000000,  0.5862393800000000,  0.5556634499999999 ]
     mass: 200.590000
   - symbol: Hg # 62
     coordinates: [  0.5556634499999999,  0.7919353400000000,  0.5862393800000000 ]
     mass: 200.590000
   - symbol: Hg # 63
     coordinates: [  0.5862393800000000,  0.5556634499999999,  0.7919353400000000 ]
     mass: 200.590000
   - symbol: Hg # 64
     coordinates: [  0.9137606200000000,  0.4443365500000000,  0.2919353400000000 ]
     mass: 200.590000
   - symbol: Hg # 65
     coordinates: [  0.0556634500000000,  0.7080646600000000,  0.4137606200000000 ]
     mass: 200.590000
   - symbol: Hg # 66
     coordinates: [  0.4137606200000000,  0.0556634500000000,  0.7080646600000000 ]
     mass: 200.590000
   - symbol: Hg # 67
     coordinates: [  0.9443365500000001,  0.2080646600000000,  0.0862393800000000 ]
     mass: 200.590000
   - symbol: Hg # 68
     coordinates: [  0.4443365500000000,  0.2919353400000000,  0.9137606200000000 ]
     mass: 200.590000
   - symbol: Hg # 69
     coordinates: [  0.0862393800000000,  0.9443365500000001,  0.2080646600000000 ]
     mass: 200.590000
   - symbol: Hg # 70
     coordinates: [  0.2919353400000000,  0.9137606200000000,  0.4443365500000000 ]
     mass: 200.590000
   - symbol: Hg # 71
     coordinates: [  0.2080646600000000,  0.0862393800000000,  0.9443365500000001 ]
     mass: 200.590000
   - symbol: Hg # 72
     coordinates: [  0.7080646600000000,  0.4137606200000000,  0.0556634500000000 ]
     mass: 200.590000
   - symbol: Hg # 73
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 74
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 75
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 76
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     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
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66
   - 67
   - 68
   - 69
   - 70
   - 71
   - 72
   - 73
   - 74
   - 75
   - 76

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