Materials id 23472 / Re(AgCl3)2 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-23472-20180417.tar.lzma <./mp-23472-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23472/ <https://www.materialsproject.org/materials/mp-23472/>`_

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

.. image:: mp-23472-band.png

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

.. image:: mp-23472-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23472-tprops.png

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

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

::

   lattice:
   - [     6.4708119699999997,     0.0000001000000000,     0.0000000000000000 ] # a
   - [    -3.2354060800000002,     5.6038874999999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    16.3996396000000004 ] # c
   points:
   - symbol: Cl # 1
     coordinates: [  0.0608194100000000,  0.3521407300000000,  0.0858066600000000 ]
     mass: 35.453000
   - symbol: Cl # 2
     coordinates: [  0.6478592700000000,  0.7086786800000000,  0.0858066600000000 ]
     mass: 35.453000
   - symbol: Cl # 3
     coordinates: [  0.2913213200000000,  0.9391805900000000,  0.0858066600000000 ]
     mass: 35.453000
   - symbol: Cl # 4
     coordinates: [  0.3753453500000000,  0.3941527500000000,  0.2475266700000000 ]
     mass: 35.453000
   - symbol: Cl # 5
     coordinates: [  0.0188074000000000,  0.6246546500000000,  0.2475266700000000 ]
     mass: 35.453000
   - symbol: Cl # 6
     coordinates: [  0.6058472499999999,  0.9811926000000000,  0.2475266700000000 ]
     mass: 35.453000
   - symbol: Cl # 7
     coordinates: [  0.7274860800000000,  0.6854740700000000,  0.4191399900000000 ]
     mass: 35.453000
   - symbol: Cl # 8
     coordinates: [  0.3145259300000000,  0.0420120100000000,  0.4191399900000000 ]
     mass: 35.453000
   - symbol: Cl # 9
     coordinates: [  0.9579879900000000,  0.2725139200000000,  0.4191399900000000 ]
     mass: 35.453000
   - symbol: Cl # 10
     coordinates: [  0.0420120100000000,  0.7274860800000000,  0.5808600100000000 ]
     mass: 35.453000
   - symbol: Cl # 11
     coordinates: [  0.6854740700000000,  0.9579879900000000,  0.5808600100000000 ]
     mass: 35.453000
   - symbol: Cl # 12
     coordinates: [  0.2725139200000000,  0.3145259300000000,  0.5808600100000000 ]
     mass: 35.453000
   - symbol: Cl # 13
     coordinates: [  0.3941527500000000,  0.0188074000000000,  0.7524733300000001 ]
     mass: 35.453000
   - symbol: Cl # 14
     coordinates: [  0.9811926000000000,  0.3753453500000000,  0.7524733300000001 ]
     mass: 35.453000
   - symbol: Cl # 15
     coordinates: [  0.6246546500000000,  0.6058472499999999,  0.7524733300000001 ]
     mass: 35.453000
   - symbol: Cl # 16
     coordinates: [  0.7086786800000000,  0.0608194100000000,  0.9141933400000000 ]
     mass: 35.453000
   - symbol: Cl # 17
     coordinates: [  0.3521407300000000,  0.2913213200000000,  0.9141933400000000 ]
     mass: 35.453000
   - symbol: Cl # 18
     coordinates: [  0.9391805900000000,  0.6478592700000000,  0.9141933400000000 ]
     mass: 35.453000
   - symbol: Ag # 19
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1000079500000000 ]
     mass: 107.868200
   - symbol: Ag # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2333253800000000 ]
     mass: 107.868200
   - symbol: Ag # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4333412800000000 ]
     mass: 107.868200
   - symbol: Ag # 22
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5666587199999999 ]
     mass: 107.868200
   - symbol: Ag # 23
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7666746200000000 ]
     mass: 107.868200
   - symbol: Ag # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8999920500000000 ]
     mass: 107.868200
   - symbol: Re # 25
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 186.207000
   - symbol: Re # 26
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 186.207000
   - symbol: Re # 27
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 186.207000
   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

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