Materials id 7290 / Er3GaS6 / Cmc2_1 (36)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmc2_1 (36) / C 2c -2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-7290-20180417.tar.lzma <./mp-7290-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7290/ <https://www.materialsproject.org/materials/mp-7290/>`_

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

.. image:: mp-7290-band.png

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

.. image:: mp-7290-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7290-tprops.png

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

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

::

   lattice:
   - [    10.4766305400000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.9725778199999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.3281737800000002 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.0000000000000000,  0.5387897200000000,  0.9378351900000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.0000000000000000,  0.4612102800000000,  0.4378351900000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.0000000000000000,  0.2806071600000000,  0.9337254600000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.0000000000000000,  0.7193928400000000,  0.4337254600000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.1626388200000000,  0.0326831700000000,  0.9559259700000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.8373611800000000,  0.9673168300000000,  0.4559259700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.8373611800000000,  0.0326831700000000,  0.9559259700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.1626388200000000,  0.9673168300000000,  0.4559259700000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.8320364300000000,  0.2325589100000000,  0.4726638000000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.1679635700000000,  0.7674410900000000,  0.9726638000000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.1679635700000000,  0.2325589100000000,  0.4726638000000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.8320364300000000,  0.7674410900000000,  0.9726638000000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.5000000000000000,  0.0387897200000000,  0.9378351900000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.5000000000000000,  0.9612102800000000,  0.4378351900000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.5000000000000000,  0.7806071600000000,  0.9337254600000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.5000000000000000,  0.2193928400000000,  0.4337254600000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.6626388200000000,  0.5326831700000000,  0.9559259700000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.3373611800000000,  0.4673168300000000,  0.4559259700000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.3373611800000000,  0.5326831700000000,  0.9559259700000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.6626388200000000,  0.4673168300000000,  0.4559259700000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.3320364300000000,  0.7325589100000000,  0.4726638000000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.6679635700000000,  0.2674410900000000,  0.9726638000000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.6679635700000000,  0.7325589100000000,  0.4726638000000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.3320364300000000,  0.2674410900000000,  0.9726638000000000 ]
     mass: 32.065000
   - symbol: Ga # 25
     coordinates: [  0.0000000000000000,  0.2980252100000000,  0.2885812700000000 ]
     mass: 69.723000
   - symbol: Ga # 26
     coordinates: [  0.0000000000000000,  0.7019747900000000,  0.7885812700000000 ]
     mass: 69.723000
   - symbol: Ga # 27
     coordinates: [  0.5000000000000000,  0.7980252100000000,  0.2885812700000000 ]
     mass: 69.723000
   - symbol: Ga # 28
     coordinates: [  0.5000000000000000,  0.2019747900000000,  0.7885812700000000 ]
     mass: 69.723000
   - symbol: Er # 29
     coordinates: [  0.0000000000000000,  0.0971318800000000,  0.6598382800000000 ]
     mass: 167.259000
   - symbol: Er # 30
     coordinates: [  0.0000000000000000,  0.9028681200000001,  0.1598382800000000 ]
     mass: 167.259000
   - symbol: Er # 31
     coordinates: [  0.6840434100000000,  0.9015688500000000,  0.7551201300000000 ]
     mass: 167.259000
   - symbol: Er # 32
     coordinates: [  0.3159565900000000,  0.0984311500000000,  0.2551201300000000 ]
     mass: 167.259000
   - symbol: Er # 33
     coordinates: [  0.3159565900000000,  0.9015688500000000,  0.7551201300000000 ]
     mass: 167.259000
   - symbol: Er # 34
     coordinates: [  0.6840434100000000,  0.0984311500000000,  0.2551201300000000 ]
     mass: 167.259000
   - symbol: Er # 35
     coordinates: [  0.5000000000000000,  0.5971318799999999,  0.6598382800000000 ]
     mass: 167.259000
   - symbol: Er # 36
     coordinates: [  0.5000000000000000,  0.4028681200000000,  0.1598382800000000 ]
     mass: 167.259000
   - symbol: Er # 37
     coordinates: [  0.1840434100000000,  0.4015688500000000,  0.7551201300000000 ]
     mass: 167.259000
   - symbol: Er # 38
     coordinates: [  0.8159565900000000,  0.5984311500000000,  0.2551201300000000 ]
     mass: 167.259000
   - symbol: Er # 39
     coordinates: [  0.8159565900000000,  0.4015688500000000,  0.7551201300000000 ]
     mass: 167.259000
   - symbol: Er # 40
     coordinates: [  0.1840434100000000,  0.5984311500000000,  0.2551201300000000 ]
     mass: 167.259000
   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

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