Materials id 23408 / Tl4Bi2S5 / 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-23408-20180417.tar.lzma <./mp-23408-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23408/ <https://www.materialsproject.org/materials/mp-23408/>`_

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

.. image:: mp-23408-band.png

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

.. image:: mp-23408-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23408-tprops.png

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

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

::

   lattice:
   - [    16.7011496199999989,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.0790660900000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    17.0175203800000006 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.9291552300000000,  0.2500000000000000,  0.4168259500000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.0708447700000000,  0.7500000000000000,  0.5831740500000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.4291552300000000,  0.2500000000000000,  0.0831740500000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.5708447700000000,  0.7500000000000000,  0.9168259500000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.0574702400000000,  0.7500000000000000,  0.9115328300000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.4425297600000000,  0.2500000000000000,  0.4115328300000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.5574702400000000,  0.7500000000000000,  0.5884671700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.6865260100000000,  0.2500000000000000,  0.7351869599999999 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.3134739900000000,  0.7500000000000000,  0.2648130400000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.1865260100000000,  0.2500000000000000,  0.7648130400000001 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.8134739900000000,  0.7500000000000000,  0.2351869600000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.9542319500000001,  0.2500000000000000,  0.7457219500000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.0457680500000000,  0.7500000000000000,  0.2542780500000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.4542319500000000,  0.2500000000000000,  0.7542780500000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.5457680499999999,  0.7500000000000000,  0.2457219500000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.8338934700000000,  0.7500000000000000,  0.5997687300000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.1661065300000000,  0.2500000000000000,  0.4002312700000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.9425297600000000,  0.2500000000000000,  0.0884671700000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.6661065300000000,  0.2500000000000000,  0.0997687300000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.3338934700000000,  0.7500000000000000,  0.9002312700000000 ]
     mass: 32.065000
   - symbol: Tl # 21
     coordinates: [  0.6988798500000000,  0.2500000000000000,  0.9209455400000000 ]
     mass: 204.383300
   - symbol: Tl # 22
     coordinates: [  0.1988798500000000,  0.2500000000000000,  0.5790544600000000 ]
     mass: 204.383300
   - symbol: Tl # 23
     coordinates: [  0.3011201500000000,  0.7500000000000000,  0.0790544600000000 ]
     mass: 204.383300
   - symbol: Tl # 24
     coordinates: [  0.9327632700000000,  0.2500000000000000,  0.9174536700000000 ]
     mass: 204.383300
   - symbol: Tl # 25
     coordinates: [  0.0672367300000000,  0.7500000000000000,  0.0825463300000000 ]
     mass: 204.383300
   - symbol: Tl # 26
     coordinates: [  0.4327632700000000,  0.2500000000000000,  0.5825463300000000 ]
     mass: 204.383300
   - symbol: Tl # 27
     coordinates: [  0.5672367300000000,  0.7500000000000000,  0.4174536700000000 ]
     mass: 204.383300
   - symbol: Tl # 28
     coordinates: [  0.6803220700000000,  0.2500000000000000,  0.2710151200000000 ]
     mass: 204.383300
   - symbol: Tl # 29
     coordinates: [  0.3196779300000000,  0.7500000000000000,  0.7289848799999999 ]
     mass: 204.383300
   - symbol: Tl # 30
     coordinates: [  0.1803220700000000,  0.2500000000000000,  0.2289848800000000 ]
     mass: 204.383300
   - symbol: Tl # 31
     coordinates: [  0.8196779300000000,  0.7500000000000000,  0.7710151200000001 ]
     mass: 204.383300
   - symbol: Tl # 32
     coordinates: [  0.6870587300000000,  0.2500000000000000,  0.5654462400000000 ]
     mass: 204.383300
   - symbol: Tl # 33
     coordinates: [  0.3129412700000000,  0.7500000000000000,  0.4345537600000000 ]
     mass: 204.383300
   - symbol: Tl # 34
     coordinates: [  0.1870587300000000,  0.2500000000000000,  0.9345537600000000 ]
     mass: 204.383300
   - symbol: Tl # 35
     coordinates: [  0.8129412700000000,  0.7500000000000000,  0.0654462400000000 ]
     mass: 204.383300
   - symbol: Tl # 36
     coordinates: [  0.8011201500000000,  0.7500000000000000,  0.4209455400000000 ]
     mass: 204.383300
   - symbol: Bi # 37
     coordinates: [  0.0744985700000000,  0.7500000000000000,  0.7549558600000000 ]
     mass: 208.980400
   - symbol: Bi # 38
     coordinates: [  0.9255014300000000,  0.2500000000000000,  0.2450441400000000 ]
     mass: 208.980400
   - symbol: Bi # 39
     coordinates: [  0.4255014300000000,  0.2500000000000000,  0.2549558600000000 ]
     mass: 208.980400
   - symbol: Bi # 40
     coordinates: [  0.5744985700000000,  0.7500000000000000,  0.7450441400000000 ]
     mass: 208.980400
   - symbol: Bi # 41
     coordinates: [  0.9421651599999999,  0.2500000000000000,  0.5877177200000000 ]
     mass: 208.980400
   - symbol: Bi # 42
     coordinates: [  0.0578348400000000,  0.7500000000000000,  0.4122822800000000 ]
     mass: 208.980400
   - symbol: Bi # 43
     coordinates: [  0.4421651600000000,  0.2500000000000000,  0.9122822800000000 ]
     mass: 208.980400
   - symbol: Bi # 44
     coordinates: [  0.5578348400000001,  0.7500000000000000,  0.0877177200000000 ]
     mass: 208.980400
   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