Materials id 17155 / La3AgSnSe7 / 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-17155-20180417.tar.lzma <./mp-17155-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17155/ <https://www.materialsproject.org/materials/mp-17155/>`_

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

.. image:: mp-17155-band.png

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

.. image:: mp-17155-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17155-tprops.png

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

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

::

   lattice:
   - [    10.7407876200000008,    -0.0000000100000000,     0.0000000000000000 ] # a
   - [    -5.3703938100000004,     9.3017949400000006,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.1761819500000001 ] # c
   points:
   - symbol: Se # 1
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7921950300000000 ]
     mass: 78.960000
   - symbol: Se # 2
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2921950300000000 ]
     mass: 78.960000
   - symbol: Se # 3
     coordinates: [  0.8975112300000000,  0.1676329500000000,  0.5985369100000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.7298782800000000,  0.8975112300000000,  0.0985369100000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.1676329500000000,  0.2701217200000000,  0.0985369100000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.8323670500000000,  0.7298782800000000,  0.5985369100000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.2701217200000000,  0.1024887700000000,  0.5985369100000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.1024887700000000,  0.8323670500000000,  0.0985369100000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.4877272700000000,  0.5733583900000000,  0.3674530400000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.9143688900000000,  0.4877272700000000,  0.8674530400000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.5122727300000000,  0.4266416100000000,  0.8674530400000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.0856311100000000,  0.5122727300000000,  0.3674530400000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.4266416100000000,  0.9143688900000000,  0.3674530400000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.5733583900000000,  0.0856311100000000,  0.8674530400000000 ]
     mass: 78.960000
   - symbol: Ag # 15
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5675700100000000 ]
     mass: 107.868200
   - symbol: Ag # 16
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0675700100000000 ]
     mass: 107.868200
   - symbol: Sn # 17
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1962098500000000 ]
     mass: 118.710000
   - symbol: Sn # 18
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6962098500000000 ]
     mass: 118.710000
   - symbol: La # 19
     coordinates: [  0.6432248600000000,  0.8669389300000000,  0.6147717500000000 ]
     mass: 138.905470
   - symbol: La # 20
     coordinates: [  0.7762859300000000,  0.6432248600000000,  0.1147717500000000 ]
     mass: 138.905470
   - symbol: La # 21
     coordinates: [  0.8669389300000000,  0.2237140700000000,  0.1147717500000000 ]
     mass: 138.905470
   - symbol: La # 22
     coordinates: [  0.1330610700000000,  0.7762859300000000,  0.6147717500000000 ]
     mass: 138.905470
   - symbol: La # 23
     coordinates: [  0.2237140700000000,  0.3567751400000000,  0.6147717500000000 ]
     mass: 138.905470
   - symbol: La # 24
     coordinates: [  0.3567751400000000,  0.1330610700000000,  0.1147717500000000 ]
     mass: 138.905470
   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