Materials id 3872 / Mg(AlS2)2 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3872-20180417.tar.lzma <./mp-3872-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3872/ <https://www.materialsproject.org/materials/mp-3872/>`_

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

.. image:: mp-3872-band.png

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

.. image:: mp-3872-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3872-tprops.png

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

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

::

   lattice:
   - [    12.4860039900000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.1949022500000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.9110374900000000 ] # c
   points:
   - symbol: Mg # 1
     coordinates: [  0.2652941500000000,  0.7500000000000000,  0.0008609800000000 ]
     mass: 24.305000
   - symbol: Mg # 2
     coordinates: [  0.2347058500000000,  0.2500000000000000,  0.5008609800000000 ]
     mass: 24.305000
   - symbol: Mg # 3
     coordinates: [  0.7347058500000000,  0.2500000000000000,  0.9991390200000000 ]
     mass: 24.305000
   - symbol: Mg # 4
     coordinates: [  0.7652941500000000,  0.7500000000000000,  0.4991390200000000 ]
     mass: 24.305000
   - symbol: Al # 5
     coordinates: [  0.0849217400000000,  0.7500000000000000,  0.5903680300000000 ]
     mass: 26.981539
   - symbol: Al # 6
     coordinates: [  0.4150782600000000,  0.2500000000000000,  0.0903680300000000 ]
     mass: 26.981539
   - symbol: Al # 7
     coordinates: [  0.9150782600000000,  0.2500000000000000,  0.4096319700000000 ]
     mass: 26.981539
   - symbol: Al # 8
     coordinates: [  0.5849217400000000,  0.7500000000000000,  0.9096319700000000 ]
     mass: 26.981539
   - symbol: Al # 9
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 10
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 26.981539
   - symbol: Al # 11
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 12
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 26.981539
   - symbol: S  # 13
     coordinates: [  0.0844437300000000,  0.7500000000000000,  0.2120350800000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.4155562700000000,  0.2500000000000000,  0.7120350800000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.9155562699999999,  0.2500000000000000,  0.7879649200000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.5844437300000001,  0.7500000000000000,  0.2879649200000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.4250146500000000,  0.7500000000000000,  0.7276963300000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.0749853500000000,  0.2500000000000000,  0.2276963300000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.5749853500000000,  0.2500000000000000,  0.2723036700000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.9250146500000000,  0.7500000000000000,  0.7723036700000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.1586142800000000,  0.9967299800000000,  0.7618143800000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.3413857200000000,  0.0032700200000000,  0.2618143800000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.8413857200000000,  0.4967299800000000,  0.2381856200000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.6586142800000000,  0.5032700200000000,  0.7381856200000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.8413857200000000,  0.0032700200000000,  0.2381856200000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.6586142800000000,  0.9967299800000000,  0.7381856200000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.1586142800000000,  0.5032700200000000,  0.7618143800000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.3413857200000000,  0.4967299800000000,  0.2618143800000000 ]
     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
   - 22
   - 23
   - 24
   - 25
   - 26
   - 27
   - 28

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