Materials id 8704 / K3SbSe4 / R3c (161)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R3c (161) / R 3 -2"c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-8704-20180417.tar.lzma <./mp-8704-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8704/ <https://www.materialsproject.org/materials/mp-8704/>`_

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

.. image:: mp-8704-band.png

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

.. image:: mp-8704-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8704-tprops.png

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

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

::

   lattice:
   - [    11.5215643199999995,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -5.7607821699999997,     9.9779673899999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.3265063500000007 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.3268297500000000,  0.1313499400000000,  0.6726063400000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.8045201900000000,  0.6731702500000000,  0.6726063400000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.8686500600000000,  0.1954798100000000,  0.6726063400000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.9934964200000000,  0.5288131400000000,  0.5059396800000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.5353167200000000,  0.0065035800000000,  0.5059396800000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.4711868600000000,  0.4646832800000000,  0.5059396800000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.9934964200000000,  0.4646832800000000,  0.0059396800000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.4711868600000000,  0.0065035800000000,  0.0059396800000000 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.5353167200000000,  0.5288131400000000,  0.0059396800000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.6601630900000000,  0.8621464800000000,  0.8392730100000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.2019833900000000,  0.3398369100000000,  0.8392730100000000 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.1378535200000000,  0.7980166100000000,  0.8392730100000000 ]
     mass: 39.098300
   - symbol: K  # 13
     coordinates: [  0.6601630900000000,  0.7980166100000000,  0.3392730100000000 ]
     mass: 39.098300
   - symbol: K  # 14
     coordinates: [  0.1378535200000000,  0.3398369100000000,  0.3392730100000000 ]
     mass: 39.098300
   - symbol: K  # 15
     coordinates: [  0.2019833900000000,  0.8621464800000000,  0.3392730100000000 ]
     mass: 39.098300
   - symbol: K  # 16
     coordinates: [  0.3268297500000000,  0.1954798100000000,  0.1726063400000000 ]
     mass: 39.098300
   - symbol: K  # 17
     coordinates: [  0.8686500600000000,  0.6731702500000000,  0.1726063400000000 ]
     mass: 39.098300
   - symbol: K  # 18
     coordinates: [  0.8045201900000000,  0.1313499400000000,  0.1726063400000000 ]
     mass: 39.098300
   - symbol: Se # 19
     coordinates: [  0.2333286900000000,  0.8035733700000000,  0.6031105600000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6858741300000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.8999953600000000,  0.7630886800000000,  0.4364439000000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.5702446500000000,  0.7666713100000000,  0.6031105600000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.1964266300000000,  0.4297553500000000,  0.6031105600000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.2369113200000000,  0.1369067000000000,  0.4364439000000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.8630933000000000,  0.1000046400000000,  0.4364439000000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1858741300000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.8999953600000000,  0.1369067000000000,  0.9364439000000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0192074700000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.5666620300000000,  0.0964220100000000,  0.7697772300000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.2369113200000000,  0.1000046400000000,  0.9364439000000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.8630933000000000,  0.7630886800000000,  0.9364439000000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.9035779900000001,  0.4702400300000000,  0.7697772300000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.5297599700000000,  0.4333379700000000,  0.7697772300000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5192074700000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.5666620300000000,  0.4702400300000000,  0.2697772300000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3525408000000000 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.2333286900000000,  0.4297553500000000,  0.1031105600000000 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.9035779900000001,  0.4333379700000000,  0.2697772300000000 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.5297599700000000,  0.0964220100000000,  0.2697772300000000 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.5702446500000000,  0.8035733700000000,  0.1031105600000000 ]
     mass: 78.960000
   - symbol: Se # 41
     coordinates: [  0.1964266300000000,  0.7666713100000000,  0.1031105600000000 ]
     mass: 78.960000
   - symbol: Se # 42
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8525408000000000 ]
     mass: 78.960000
   - symbol: Sb # 43
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9984751600000000 ]
     mass: 121.760000
   - symbol: Sb # 44
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4984751600000000 ]
     mass: 121.760000
   - symbol: Sb # 45
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3318084900000000 ]
     mass: 121.760000
   - symbol: Sb # 46
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8318084900000000 ]
     mass: 121.760000
   - symbol: Sb # 47
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6651418300000000 ]
     mass: 121.760000
   - symbol: Sb # 48
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1651418300000000 ]
     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
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48

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