Materials id 23391 / Tl4CrI6 / Cccm (66)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cccm (66) / -C 2 2c
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23391-20180417.tar.lzma <./mp-23391-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23391/ <https://www.materialsproject.org/materials/mp-23391/>`_

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

.. image:: mp-23391-band.png

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

.. image:: mp-23391-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23391-tprops.png

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

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

::

   lattice:
   - [    12.3352554199999993,    -0.0000000000000000,     0.0000000000000000 ] # a
   - [    -0.0000000000000000,    12.3355335799999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.7199577799999997 ] # c
   points:
   - symbol: Cr # 1
     coordinates: [  0.2500000000000000,  0.2500000000000000, -0.0000000000000000 ]
     mass: 51.996100
   - symbol: Cr # 2
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 51.996100
   - symbol: Cr # 3
     coordinates: [  0.7500000000000000,  0.7500000000000000, -0.0000000000000000 ]
     mass: 51.996100
   - symbol: Cr # 4
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 51.996100
   - symbol: I  # 5
     coordinates: [  0.8196984100000000,  0.9590625400000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 6
     coordinates: [  0.1803015900000000,  0.0409374600000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 7
     coordinates: [  0.4590654100000000,  0.8197026200000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 8
     coordinates: [  0.5409345900000000,  0.1802973800000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 9
     coordinates: [  0.4590654100000000,  0.1802973800000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 10
     coordinates: [  0.5409345900000000,  0.8197026200000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 11
     coordinates: [  0.8196984100000000,  0.0409374600000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 12
     coordinates: [  0.1803015900000000,  0.9590625400000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 13
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7230089000000000 ]
     mass: 126.904470
   - symbol: I  # 14
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7769911000000000 ]
     mass: 126.904470
   - symbol: I  # 15
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2769911000000000 ]
     mass: 126.904470
   - symbol: I  # 16
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2230089000000000 ]
     mass: 126.904470
   - symbol: I  # 17
     coordinates: [  0.3196984100000000,  0.4590625400000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 18
     coordinates: [  0.6803015900000000,  0.5409374600000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 19
     coordinates: [  0.9590654100000000,  0.3197026200000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 20
     coordinates: [  0.0409345900000000,  0.6802973800000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 21
     coordinates: [  0.9590654100000000,  0.6802973800000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 22
     coordinates: [  0.0409345900000000,  0.3197026200000000, -0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 23
     coordinates: [  0.3196984100000000,  0.5409374600000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 24
     coordinates: [  0.6803015900000000,  0.4590625400000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 25
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7230089000000000 ]
     mass: 126.904470
   - symbol: I  # 26
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7769911000000000 ]
     mass: 126.904470
   - symbol: I  # 27
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2769911000000000 ]
     mass: 126.904470
   - symbol: I  # 28
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2230089000000000 ]
     mass: 126.904470
   - symbol: Tl # 29
     coordinates: [  0.3614904000000000, -0.0000000000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 30
     coordinates: [  0.6385096000000000, -0.0000000000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 31
     coordinates: [  0.6385096000000000, -0.0000000000000000,  0.7500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 32
     coordinates: [  0.3614904000000000, -0.0000000000000000,  0.7500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 33
     coordinates: [  0.5000000000000000,  0.6385149000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 34
     coordinates: [  0.5000000000000000,  0.3614851000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 35
     coordinates: [  0.5000000000000000,  0.3614851000000000,  0.7500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 36
     coordinates: [  0.5000000000000000,  0.6385149000000000,  0.7500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 37
     coordinates: [  0.8614904000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 38
     coordinates: [  0.1385096000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 39
     coordinates: [  0.1385096000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 40
     coordinates: [  0.8614904000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 41
     coordinates: [ -0.0000000000000000,  0.1385149000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 42
     coordinates: [ -0.0000000000000000,  0.8614851000000000,  0.2500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 43
     coordinates: [  0.0000000000000000,  0.8614851000000000,  0.7500000000000000 ]
     mass: 204.383300
   - symbol: Tl # 44
     coordinates: [ -0.0000000000000000,  0.1385149000000000,  0.7500000000000000 ]
     mass: 204.383300
   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

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