Materials id 13829 / TlCu3S2 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-13829-20180417.tar.lzma <./mp-13829-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13829/ <https://www.materialsproject.org/materials/mp-13829/>`_

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

.. image:: mp-13829-band.png

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

.. image:: mp-13829-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13829-tprops.png

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

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

::

   lattice:
   - [    14.2356927700000000,     0.0000000000000000,     0.0519465700000000 ] # a
   - [     0.0000000000000000,     3.7547291299999999,     0.0000000000000000 ] # b
   - [    -2.9967028999999998,     0.0000000000000000,     7.6315282099999999 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.0236532700000000,  0.5000000000000000,  0.2246097400000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.4763467300000000,  0.0000000000000000,  0.7753902600000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.1878868500000000,  0.0000000000000000,  0.6721012700000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.3121131500000000,  0.5000000000000000,  0.3278987300000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.5236532699999999, -0.0000000000000000,  0.2246097400000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9763467300000001,  0.5000000000000000,  0.7753902600000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.6878868500000000,  0.5000000000000000,  0.6721012700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.8121131500000000,  0.0000000000000000,  0.3278987300000000 ]
     mass: 32.065000
   - symbol: Cu # 9
     coordinates: [  0.0879090500000000,  0.5000000000000000,  0.6391927400000000 ]
     mass: 63.546000
   - symbol: Cu # 10
     coordinates: [  0.1866362300000000,  0.5000000000000000,  0.4265583600000000 ]
     mass: 63.546000
   - symbol: Cu # 11
     coordinates: [  0.4428874200000000,  0.5000000000000000,  0.5982677800000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.0571125800000000,  0.0000000000000000,  0.4017322200000000 ]
     mass: 63.546000
   - symbol: Cu # 13
     coordinates: [  0.3133637700000000,  0.0000000000000000,  0.5734416400000000 ]
     mass: 63.546000
   - symbol: Cu # 14
     coordinates: [  0.4120909500000000,  0.0000000000000000,  0.3608072600000000 ]
     mass: 63.546000
   - symbol: Cu # 15
     coordinates: [  0.5879090500000000, -0.0000000000000000,  0.6391927400000000 ]
     mass: 63.546000
   - symbol: Cu # 16
     coordinates: [  0.6866362300000000, -0.0000000000000000,  0.4265583600000000 ]
     mass: 63.546000
   - symbol: Cu # 17
     coordinates: [  0.9428874200000000,  0.0000000000000000,  0.5982677800000000 ]
     mass: 63.546000
   - symbol: Cu # 18
     coordinates: [  0.5571125800000000,  0.5000000000000000,  0.4017322200000000 ]
     mass: 63.546000
   - symbol: Cu # 19
     coordinates: [  0.8133637700000000,  0.5000000000000000,  0.5734416400000000 ]
     mass: 63.546000
   - symbol: Cu # 20
     coordinates: [  0.9120909500000000,  0.5000000000000000,  0.3608072600000000 ]
     mass: 63.546000
   - symbol: Tl # 21
     coordinates: [  0.1413299000000000,  0.0000000000000000,  0.0491056600000000 ]
     mass: 204.383300
   - symbol: Tl # 22
     coordinates: [  0.3586701000000000,  0.5000000000000000,  0.9508943399999999 ]
     mass: 204.383300
   - symbol: Tl # 23
     coordinates: [  0.6413299000000000,  0.5000000000000000,  0.0491056600000000 ]
     mass: 204.383300
   - symbol: Tl # 24
     coordinates: [  0.8586701000000000,  0.0000000000000000,  0.9508943399999999 ]
     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

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