Materials id 18303 / Nd3CuSnSe7 / P6_3 (173)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3 (173) / P 6c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-18303-20180417.tar.lzma <./mp-18303-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18303/ <https://www.materialsproject.org/materials/mp-18303/>`_

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

.. image:: mp-18303-band.png

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

.. image:: mp-18303-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18303-tprops.png

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

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

::

   lattice:
   - [    10.4968786400000003,    -0.0000000300000000,     0.0000000000000000 ] # a
   - [    -5.2484392900000003,     9.0905635700000005,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.1642364499999998 ] # c
   points:
   - symbol: Cu # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4969717100000000 ]
     mass: 63.546000
   - symbol: Cu # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9969717100000000 ]
     mass: 63.546000
   - symbol: Se # 3
     coordinates: [  0.4889833900000000,  0.5705596700000000,  0.2111509000000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.9184237200000001,  0.4889833900000000,  0.7111509000000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.5705596700000000,  0.0815762800000000,  0.7111509000000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.4294403300000000,  0.9184237200000001,  0.2111509000000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7901013300000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2901013300000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.0815762800000000,  0.5110166100000000,  0.2111509000000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.5110166100000000,  0.4294403300000000,  0.7111509000000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.2578120000000000,  0.0998925500000000,  0.9860398000000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.1579194400000000,  0.2578120000000000,  0.4860398000000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.0998925500000000,  0.8420805600000000,  0.4860398000000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.9001074500000000,  0.1579194400000000,  0.9860398000000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.8420805600000000,  0.7421880000000000,  0.9860398000000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.7421880000000000,  0.9001074500000000,  0.4860398000000000 ]
     mass: 78.960000
   - symbol: Sn # 17
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8860672500000000 ]
     mass: 118.710000
   - symbol: Sn # 18
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3860672500000000 ]
     mass: 118.710000
   - symbol: Nd # 19
     coordinates: [  0.6449576800000000,  0.8648195700000000,  0.9640958600000000 ]
     mass: 144.242000
   - symbol: Nd # 20
     coordinates: [  0.7801381100000000,  0.6449576800000000,  0.4640958600000000 ]
     mass: 144.242000
   - symbol: Nd # 21
     coordinates: [  0.8648195700000000,  0.2198618900000000,  0.4640958600000000 ]
     mass: 144.242000
   - symbol: Nd # 22
     coordinates: [  0.1351804300000000,  0.7801381100000000,  0.9640958600000000 ]
     mass: 144.242000
   - symbol: Nd # 23
     coordinates: [  0.2198618900000000,  0.3550423200000000,  0.9640958600000000 ]
     mass: 144.242000
   - symbol: Nd # 24
     coordinates: [  0.3550423200000000,  0.1351804300000000,  0.4640958600000000 ]
     mass: 144.242000
   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