Materials id 23309 / ScCl3 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-23309-20180417.tar.lzma <./mp-23309-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23309/ <https://www.materialsproject.org/materials/mp-23309/>`_

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

.. image:: mp-23309-band.png

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

.. image:: mp-23309-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23309-tprops.png

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

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

::

   lattice:
   - [     6.3529300199999996,     0.0000000700000000,     0.0000000000000000 ] # a
   - [    -3.1764650799999998,     5.5017987499999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    18.4065972400000000 ] # c
   points:
   - symbol: Cl # 1
     coordinates: [  0.9711974799999999,  0.6667619299999999,  0.7435958900000000 ]
     mass: 35.453000
   - symbol: Cl # 2
     coordinates: [  0.3332380700000000,  0.3044355500000000,  0.7435958900000000 ]
     mass: 35.453000
   - symbol: Cl # 3
     coordinates: [  0.6377688800000000,  0.6378641400000000,  0.9230707700000000 ]
     mass: 35.453000
   - symbol: Cl # 4
     coordinates: [  0.0000952600000000,  0.3622311200000000,  0.9230707700000000 ]
     mass: 35.453000
   - symbol: Cl # 5
     coordinates: [  0.3621358600000000,  0.9999047400000000,  0.9230707700000000 ]
     mass: 35.453000
   - symbol: Cl # 6
     coordinates: [  0.6955644500000000,  0.0288025200000000,  0.7435958900000000 ]
     mass: 35.453000
   - symbol: Cl # 7
     coordinates: [  0.6378641400000000,  0.0000952600000000,  0.0769292300000000 ]
     mass: 35.453000
   - symbol: Cl # 8
     coordinates: [  0.9999047400000000,  0.6377688800000000,  0.0769292300000000 ]
     mass: 35.453000
   - symbol: Cl # 9
     coordinates: [  0.3044355500000000,  0.9711974799999999,  0.2564041100000000 ]
     mass: 35.453000
   - symbol: Cl # 10
     coordinates: [  0.6667619299999999,  0.6955644500000000,  0.2564041100000000 ]
     mass: 35.453000
   - symbol: Cl # 11
     coordinates: [  0.0288025200000000,  0.3332380700000000,  0.2564041100000000 ]
     mass: 35.453000
   - symbol: Cl # 12
     coordinates: [  0.3622311200000000,  0.3621358600000000,  0.0769292300000000 ]
     mass: 35.453000
   - symbol: Cl # 13
     coordinates: [  0.3045308100000000,  0.3334285900000000,  0.4102625600000000 ]
     mass: 35.453000
   - symbol: Cl # 14
     coordinates: [  0.6665714100000000,  0.9711022200000000,  0.4102625600000000 ]
     mass: 35.453000
   - symbol: Cl # 15
     coordinates: [  0.9711022200000000,  0.3045308100000000,  0.5897374399999999 ]
     mass: 35.453000
   - symbol: Cl # 16
     coordinates: [  0.3334285900000000,  0.0288977800000000,  0.5897374399999999 ]
     mass: 35.453000
   - symbol: Cl # 17
     coordinates: [  0.6954691900000000,  0.6665714100000000,  0.5897374399999999 ]
     mass: 35.453000
   - symbol: Cl # 18
     coordinates: [  0.0288977800000000,  0.6954691900000000,  0.4102625600000000 ]
     mass: 35.453000
   - symbol: Sc # 19
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6666904200000000 ]
     mass: 44.955912
   - symbol: Sc # 20
     coordinates: [  0.6666666700000000,  0.3333333300000000, -0.0000237500000000 ]
     mass: 44.955912
   - symbol: Sc # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0000237500000000 ]
     mass: 44.955912
   - symbol: Sc # 22
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3333095800000000 ]
     mass: 44.955912
   - symbol: Sc # 23
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3333570900000000 ]
     mass: 44.955912
   - symbol: Sc # 24
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6666429100000000 ]
     mass: 44.955912
   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