Materials id 4052 / Rb2Mn3Se4 / Ibam (72)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Ibam (72) / -I 2 2c
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-4052-20180417.tar.lzma <./mp-4052-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4052/ <https://www.materialsproject.org/materials/mp-4052/>`_

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

.. image:: mp-4052-band.png

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

.. image:: mp-4052-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4052-tprops.png

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

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

::

   lattice:
   - [     5.3035343800000003,    -0.0000000000000000,     0.0000000000000000 ] # a
   - [    -0.0000000000000000,    10.7038378999999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.9366371900000008 ] # c
   points:
   - symbol: Mn # 1
     coordinates: [  0.5000000000000000,  0.2462587800000000,  0.2500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 2
     coordinates: [  0.5000000000000000,  0.7537412200000000,  0.2500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 3
     coordinates: [  0.5000000000000000,  0.7537412200000000,  0.7500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 4
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 5
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 6
     coordinates: [  0.5000000000000000,  0.2462587800000000,  0.7500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 7
     coordinates: [  0.0000000000000000,  0.7462587800000000,  0.7500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 8
     coordinates: [  0.0000000000000000,  0.2537412200000000,  0.7500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 9
     coordinates: [  0.0000000000000000,  0.2537412200000000,  0.2500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 10
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 11
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 54.938045
   - symbol: Mn # 12
     coordinates: [  0.0000000000000000,  0.7462587800000000,  0.2500000000000000 ]
     mass: 54.938045
   - symbol: Se # 13
     coordinates: [  0.2521836400000000,  0.3748893000000000,  0.8443280300000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.2521836400000000,  0.6251107000000000,  0.6556719700000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.7478163600000000,  0.3748893000000000,  0.6556719700000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.7478163600000000,  0.6251107000000000,  0.8443280300000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.7478163600000000,  0.6251107000000000,  0.1556719700000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.7478163600000000,  0.3748893000000000,  0.3443280300000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.2521836400000000,  0.6251107000000000,  0.3443280300000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.2521836400000000,  0.3748893000000000,  0.1556719700000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.7521836400000000,  0.8748893000000000,  0.3443280300000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.7521836400000000,  0.1251107000000000,  0.1556719700000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.2478163600000000,  0.8748893000000000,  0.1556719700000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.2478163600000000,  0.1251107000000000,  0.3443280300000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.2478163600000000,  0.1251107000000000,  0.6556719700000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.2478163600000000,  0.8748893000000000,  0.8443280300000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.7521836400000000,  0.1251107000000000,  0.8443280300000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.7521836400000000,  0.8748893000000000,  0.6556719700000000 ]
     mass: 78.960000
   - symbol: Rb # 29
     coordinates: [  0.2535441500000000,  0.1249085900000000, -0.0000000000000000 ]
     mass: 85.467800
   - symbol: Rb # 30
     coordinates: [  0.7535441500000000,  0.3750914100000000, -0.0000000000000000 ]
     mass: 85.467800
   - symbol: Rb # 31
     coordinates: [  0.2464558500000000,  0.6249085900000000, -0.0000000000000000 ]
     mass: 85.467800
   - symbol: Rb # 32
     coordinates: [  0.7464558500000000,  0.8750914100000000, -0.0000000000000000 ]
     mass: 85.467800
   - symbol: Rb # 33
     coordinates: [  0.7535441500000000,  0.6249085900000000,  0.5000000000000000 ]
     mass: 85.467800
   - symbol: Rb # 34
     coordinates: [  0.2535441500000000,  0.8750914100000000,  0.5000000000000000 ]
     mass: 85.467800
   - symbol: Rb # 35
     coordinates: [  0.7464558500000000,  0.1249085900000000,  0.5000000000000000 ]
     mass: 85.467800
   - symbol: Rb # 36
     coordinates: [  0.2464558500000000,  0.3750914100000000,  0.5000000000000000 ]
     mass: 85.467800
   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

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