Materials id 17691 / Cu3SbS3 / P2_12_12_1 (19)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_12_12_1 (19) / P 2ac 2ab
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17691-20180417.tar.lzma <./mp-17691-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17691/ <https://www.materialsproject.org/materials/mp-17691/>`_

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

.. image:: mp-17691-band.png

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

.. image:: mp-17691-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17691-tprops.png

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

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

::

   lattice:
   - [     6.2774946299999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.8794192699999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.1329779799999997 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.1157988200000000,  0.6751580000000000,  0.0731961900000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.6157988200000000,  0.8248420000000000,  0.9268038100000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.3842011800000000,  0.3248420000000000,  0.5731961900000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.8842011800000000,  0.1751580000000000,  0.4268038100000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.3603933700000000,  0.0401817600000000,  0.2620992300000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.8603933700000000,  0.4598182400000000,  0.7379007700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.6396066300000000,  0.5401817600000000,  0.2379007700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.1396066300000000,  0.9598182400000000,  0.7620992300000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.8817945900000000,  0.1614368900000000,  0.0579596200000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.3817945900000000,  0.3385631100000000,  0.9420403800000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.1182054100000000,  0.6614368900000001,  0.4420403800000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.6182054100000000,  0.8385631099999999,  0.5579596200000000 ]
     mass: 32.065000
   - symbol: Cu # 13
     coordinates: [  0.5039598000000000,  0.0795513100000000,  0.4668811500000000 ]
     mass: 63.546000
   - symbol: Cu # 14
     coordinates: [  0.0039598000000000,  0.4204486900000000,  0.5331188500000000 ]
     mass: 63.546000
   - symbol: Cu # 15
     coordinates: [  0.9960402000000000,  0.9204486900000000,  0.9668811500000000 ]
     mass: 63.546000
   - symbol: Cu # 16
     coordinates: [  0.4960402000000000,  0.5795513100000000,  0.0331188500000000 ]
     mass: 63.546000
   - symbol: Cu # 17
     coordinates: [  0.6271911800000000,  0.3775206500000000,  0.4178267100000000 ]
     mass: 63.546000
   - symbol: Cu # 18
     coordinates: [  0.1271911800000000,  0.1224793500000000,  0.5821732900000000 ]
     mass: 63.546000
   - symbol: Cu # 19
     coordinates: [  0.3728088200000000,  0.8775206500000000,  0.0821732900000000 ]
     mass: 63.546000
   - symbol: Cu # 20
     coordinates: [  0.8728088200000000,  0.6224793500000000,  0.9178267100000000 ]
     mass: 63.546000
   - symbol: Cu # 21
     coordinates: [  0.5270976800000000,  0.1775070600000000,  0.0999674200000000 ]
     mass: 63.546000
   - symbol: Cu # 22
     coordinates: [  0.0270976800000000,  0.3224929400000000,  0.9000325800000000 ]
     mass: 63.546000
   - symbol: Cu # 23
     coordinates: [  0.4729023200000000,  0.6775070600000000,  0.4000325800000000 ]
     mass: 63.546000
   - symbol: Cu # 24
     coordinates: [  0.9729023200000000,  0.8224929400000000,  0.5999674200000000 ]
     mass: 63.546000
   - symbol: Sb # 25
     coordinates: [  0.3908357500000000,  0.7167217700000000,  0.7372607200000000 ]
     mass: 121.760000
   - symbol: Sb # 26
     coordinates: [  0.8908357500000000,  0.7832782300000000,  0.2627392800000000 ]
     mass: 121.760000
   - symbol: Sb # 27
     coordinates: [  0.6091642500000000,  0.2167217700000000,  0.7627392800000000 ]
     mass: 121.760000
   - symbol: Sb # 28
     coordinates: [  0.1091642500000000,  0.2832782300000000,  0.2372607200000000 ]
     mass: 121.760000
   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

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