Materials id 16755 / Mg(AlS2)2 / R-3m (166)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-16755-20180417.tar.lzma <./mp-16755-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16755/ <https://www.materialsproject.org/materials/mp-16755/>`_

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

.. image:: mp-16755-band.png

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

.. image:: mp-16755-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16755-tprops.png

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

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

::

   lattice:
   - [     3.6775134800000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -1.8387567499999999,     3.1848201100000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    37.1044099300000028 ] # c
   points:
   - symbol: Mg # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 2
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 24.305000
   - symbol: Mg # 3
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 24.305000
   - symbol: Al # 4
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0951948200000000 ]
     mass: 26.981539
   - symbol: Al # 5
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2381385200000000 ]
     mass: 26.981539
   - symbol: Al # 6
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4285281500000000 ]
     mass: 26.981539
   - symbol: Al # 7
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5714718500000000 ]
     mass: 26.981539
   - symbol: Al # 8
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7618614800000000 ]
     mass: 26.981539
   - symbol: Al # 9
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9048051800000000 ]
     mass: 26.981539
   - symbol: S  # 10
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2119477700000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1213855700000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0369495500000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2963837900000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5452811000000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4547189000000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3702828800000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6297171200000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8786144299999999 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7880522300000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7036162100000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9630504500000000 ]
     mass: 32.065000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21

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