Materials id 23751 / CsMgH3 / R-3m (166)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 9
- Phonon raw data: :download:`mp-23751-20180417.tar.lzma <./mp-23751-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23751/ <https://www.materialsproject.org/materials/mp-23751/>`_

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

.. image:: mp-23751-band.png

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

.. image:: mp-23751-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23751-tprops.png

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

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

::

   lattice:
   - [     6.1332391299999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.0666195699999999,     5.3115408999999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    22.0859348000000004 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.5271046500000000,  0.4728953500000000,  0.7740321900000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.9457907100000000,  0.4728953500000000,  0.7740321900000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.5271046500000000,  0.0542092900000000,  0.7740321900000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.8062286900000000,  0.6124573700000000,  0.8926344800000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.3875426300000000,  0.1937713100000000,  0.8926344800000000 ]
     mass: 1.007940
   - symbol: H  # 9
     coordinates: [  0.8062286900000000,  0.1937713100000000,  0.8926344800000000 ]
     mass: 1.007940
   - symbol: H  # 10
     coordinates: [  0.1666666700000000,  0.8333333300000000,  0.3333333300000000 ]
     mass: 1.007940
   - symbol: H  # 11
     coordinates: [  0.6666666700000000,  0.8333333300000000,  0.3333333300000000 ]
     mass: 1.007940
   - symbol: H  # 12
     coordinates: [  0.1666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 1.007940
   - symbol: H  # 13
     coordinates: [  0.1937713100000000,  0.8062286900000000,  0.1073655200000000 ]
     mass: 1.007940
   - symbol: H  # 14
     coordinates: [  0.6124573700000000,  0.8062286900000000,  0.1073655200000000 ]
     mass: 1.007940
   - symbol: H  # 15
     coordinates: [  0.1937713100000000,  0.3875426300000000,  0.1073655200000000 ]
     mass: 1.007940
   - symbol: H  # 16
     coordinates: [  0.4728953500000000,  0.9457907100000000,  0.2259678100000000 ]
     mass: 1.007940
   - symbol: H  # 17
     coordinates: [  0.0542092900000000,  0.5271046500000000,  0.2259678100000000 ]
     mass: 1.007940
   - symbol: H  # 18
     coordinates: [  0.4728953500000000,  0.5271046500000000,  0.2259678100000000 ]
     mass: 1.007940
   - symbol: H  # 19
     coordinates: [  0.8333333300000000,  0.1666666700000000,  0.6666666700000000 ]
     mass: 1.007940
   - symbol: H  # 20
     coordinates: [  0.3333333300000000,  0.1666666700000000,  0.6666666700000000 ]
     mass: 1.007940
   - symbol: H  # 21
     coordinates: [  0.8333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 1.007940
   - symbol: H  # 22
     coordinates: [  0.8604379800000000,  0.1395620200000000,  0.4406988600000000 ]
     mass: 1.007940
   - symbol: H  # 23
     coordinates: [  0.2791240400000000,  0.1395620200000000,  0.4406988600000000 ]
     mass: 1.007940
   - symbol: H  # 24
     coordinates: [  0.8604379800000000,  0.7208759600000000,  0.4406988600000000 ]
     mass: 1.007940
   - symbol: H  # 25
     coordinates: [  0.1395620200000000,  0.2791240400000000,  0.5593011400000000 ]
     mass: 1.007940
   - symbol: H  # 26
     coordinates: [  0.7208759600000000,  0.8604379800000000,  0.5593011400000000 ]
     mass: 1.007940
   - symbol: H  # 27
     coordinates: [  0.1395620200000000,  0.8604379800000000,  0.5593011400000000 ]
     mass: 1.007940
   - symbol: Mg # 28
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 24.305000
   - symbol: Mg # 29
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9547178200000001 ]
     mass: 24.305000
   - symbol: Mg # 30
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7119488400000000 ]
     mass: 24.305000
   - symbol: Mg # 31
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 24.305000
   - symbol: Mg # 32
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2880511600000000 ]
     mass: 24.305000
   - symbol: Mg # 33
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0452821800000000 ]
     mass: 24.305000
   - symbol: Mg # 34
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 35
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6213844900000000 ]
     mass: 24.305000
   - symbol: Mg # 36
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3786155100000000 ]
     mass: 24.305000
   - symbol: Cs # 37
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 132.905452
   - symbol: Cs # 38
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7860443100000000 ]
     mass: 132.905452
   - symbol: Cs # 39
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8806223500000000 ]
     mass: 132.905452
   - symbol: Cs # 40
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 132.905452
   - symbol: Cs # 41
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1193776500000000 ]
     mass: 132.905452
   - symbol: Cs # 42
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2139556900000000 ]
     mass: 132.905452
   - symbol: Cs # 43
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 132.905452
   - symbol: Cs # 44
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4527109800000000 ]
     mass: 132.905452
   - symbol: Cs # 45
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5472890200000000 ]
     mass: 132.905452
   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
   - 41
   - 42
   - 43
   - 44
   - 45

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