Materials id 24747 / Na3H6Rh / 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-24747-20180417.tar.lzma <./mp-24747-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-24747/ <https://www.materialsproject.org/materials/mp-24747/>`_

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

.. image:: mp-24747-band.png

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

.. image:: mp-24747-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-24747-tprops.png

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

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

::

   lattice:
   - [     9.1195123099999993,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.1233594900000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.4734237599999993 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.8125147400000000,  0.2500000000000000,  0.2499280100000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.1874852600000000,  0.7500000000000000,  0.7500719900000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.3125147400000000,  0.2500000000000000,  0.2500719900000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.6874852600000000,  0.7500000000000000,  0.7499280100000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.6236642100000001,  0.2500000000000000,  0.5458851000000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.3763357900000000,  0.7500000000000000,  0.4541149000000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.1236642100000000,  0.2500000000000000,  0.9541149000000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.8763357899999999,  0.7500000000000000,  0.0458851000000000 ]
     mass: 1.007940
   - symbol: H  # 9
     coordinates: [  0.3937445400000000,  0.5282755200000000,  0.6623720600000000 ]
     mass: 1.007940
   - symbol: H  # 10
     coordinates: [  0.6062554600000000,  0.0282755200000000,  0.3376279400000000 ]
     mass: 1.007940
   - symbol: H  # 11
     coordinates: [  0.8937445400000000,  0.9717244800000000,  0.8376279400000000 ]
     mass: 1.007940
   - symbol: H  # 12
     coordinates: [  0.1062554600000000,  0.4717244800000000,  0.1623720600000000 ]
     mass: 1.007940
   - symbol: H  # 13
     coordinates: [  0.6062554600000000,  0.4717244800000000,  0.3376279400000000 ]
     mass: 1.007940
   - symbol: H  # 14
     coordinates: [  0.3937445400000000,  0.9717244800000000,  0.6623720600000000 ]
     mass: 1.007940
   - symbol: H  # 15
     coordinates: [  0.1062554600000000,  0.0282755200000000,  0.1623720600000000 ]
     mass: 1.007940
   - symbol: H  # 16
     coordinates: [  0.8937445400000000,  0.5282755200000000,  0.8376279400000000 ]
     mass: 1.007940
   - symbol: H  # 17
     coordinates: [  0.6686444300000000,  0.5193984100000000,  0.9644934200000000 ]
     mass: 1.007940
   - symbol: H  # 18
     coordinates: [  0.3313555700000000,  0.0193984100000000,  0.0355065800000000 ]
     mass: 1.007940
   - symbol: H  # 19
     coordinates: [  0.1686444300000000,  0.9806015900000000,  0.5355065800000000 ]
     mass: 1.007940
   - symbol: H  # 20
     coordinates: [  0.8313555700000000,  0.4806015900000000,  0.4644934200000000 ]
     mass: 1.007940
   - symbol: H  # 21
     coordinates: [  0.3313555700000000,  0.4806015900000000,  0.0355065800000000 ]
     mass: 1.007940
   - symbol: H  # 22
     coordinates: [  0.6686444300000000,  0.9806015900000000,  0.9644934200000000 ]
     mass: 1.007940
   - symbol: H  # 23
     coordinates: [  0.8313555700000000,  0.0193984100000000,  0.4644934200000000 ]
     mass: 1.007940
   - symbol: H  # 24
     coordinates: [  0.1686444300000000,  0.5193984100000000,  0.5355065800000000 ]
     mass: 1.007940
   - symbol: Na # 25
     coordinates: [  0.7163435400000000,  0.2500000000000000,  0.7502185200000000 ]
     mass: 22.989769
   - symbol: Na # 26
     coordinates: [  0.2836564600000000,  0.7500000000000000,  0.2497814800000000 ]
     mass: 22.989769
   - symbol: Na # 27
     coordinates: [  0.2163435400000000,  0.2500000000000000,  0.7497814800000000 ]
     mass: 22.989769
   - symbol: Na # 28
     coordinates: [  0.7836564600000000,  0.7500000000000000,  0.2502185200000000 ]
     mass: 22.989769
   - symbol: Na # 29
     coordinates: [  0.8948918100000000,  0.2500000000000000,  0.0336758600000000 ]
     mass: 22.989769
   - symbol: Na # 30
     coordinates: [  0.1051081900000000,  0.7500000000000000,  0.9663241400000000 ]
     mass: 22.989769
   - symbol: Na # 31
     coordinates: [  0.3948918100000000,  0.2500000000000000,  0.4663241400000000 ]
     mass: 22.989769
   - symbol: Na # 32
     coordinates: [  0.6051081900000000,  0.7500000000000000,  0.5336758600000000 ]
     mass: 22.989769
   - symbol: Na # 33
     coordinates: [  0.5455245000000000,  0.2500000000000000,  0.1270288800000000 ]
     mass: 22.989769
   - symbol: Na # 34
     coordinates: [  0.4544755000000000,  0.7500000000000000,  0.8729711200000000 ]
     mass: 22.989769
   - symbol: Na # 35
     coordinates: [  0.0455245000000000,  0.2500000000000000,  0.3729711200000000 ]
     mass: 22.989769
   - symbol: Na # 36
     coordinates: [  0.9544755000000000,  0.7500000000000000,  0.6270288800000000 ]
     mass: 22.989769
   - symbol: Rh # 37
     coordinates: [  0.7209486300000000,  0.2500000000000000,  0.4001806000000000 ]
     mass: 102.905500
   - symbol: Rh # 38
     coordinates: [  0.2790513700000000,  0.7500000000000000,  0.5998194000000000 ]
     mass: 102.905500
   - symbol: Rh # 39
     coordinates: [  0.2209486300000000,  0.2500000000000000,  0.0998194000000000 ]
     mass: 102.905500
   - symbol: Rh # 40
     coordinates: [  0.7790513700000000,  0.7500000000000000,  0.9001806000000000 ]
     mass: 102.905500
   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