Materials id 11670 / BaYSi4N7 / P6_3mc (186)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3mc (186) / P 6c -2c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-11670-20180417.tar.lzma <./mp-11670-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-11670/ <https://www.materialsproject.org/materials/mp-11670/>`_

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

.. image:: mp-11670-band.png

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

.. image:: mp-11670-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-11670-tprops.png

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

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

::

   lattice:
   - [     6.0484983699999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.0242491899999999,     5.2381532499999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.8632270999999996 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6227674399999999 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1227674400000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.1533163800000000,  0.3066327800000000,  0.8734430200000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.8466836200000000,  0.1533163800000000,  0.3734430200000000 ]
     mass: 14.006700
   - symbol: N  # 5
     coordinates: [  0.3066327800000000,  0.1533163800000000,  0.3734430200000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.6933672200000000,  0.8466836200000000,  0.8734430200000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.1533163800000000,  0.8466836200000000,  0.8734430200000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.8466836200000000,  0.6933672200000000,  0.3734430200000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.9766862300000000,  0.4883431200000000,  0.5994417399999999 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.4883431200000000,  0.9766862300000000,  0.0994417400000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.4883431200000000,  0.5116568800000000,  0.0994417400000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.5116568800000000,  0.4883431200000000,  0.5994417399999999 ]
     mass: 14.006700
   - symbol: N  # 13
     coordinates: [  0.0233137700000000,  0.5116568800000000,  0.0994417400000000 ]
     mass: 14.006700
   - symbol: N  # 14
     coordinates: [  0.5116568800000000,  0.0233137700000000,  0.5994417399999999 ]
     mass: 14.006700
   - symbol: Si # 15
     coordinates: [  0.8261022600000000,  0.6522045200000000,  0.5463945300000000 ]
     mass: 28.085500
   - symbol: Si # 16
     coordinates: [  0.1738977400000000,  0.8261022600000000,  0.0463945300000000 ]
     mass: 28.085500
   - symbol: Si # 17
     coordinates: [  0.6522045200000000,  0.8261022600000000,  0.0463945300000000 ]
     mass: 28.085500
   - symbol: Si # 18
     coordinates: [  0.3477954800000000,  0.1738977400000000,  0.5463945300000000 ]
     mass: 28.085500
   - symbol: Si # 19
     coordinates: [  0.8261022600000000,  0.1738977400000000,  0.5463945300000000 ]
     mass: 28.085500
   - symbol: Si # 20
     coordinates: [  0.1738977400000000,  0.3477954800000000,  0.0463945300000000 ]
     mass: 28.085500
   - symbol: Si # 21
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8137029700000000 ]
     mass: 28.085500
   - symbol: Si # 22
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3137029700000000 ]
     mass: 28.085500
   - symbol: Y  # 23
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7365412500000000 ]
     mass: 88.905850
   - symbol: Y  # 24
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2365412500000000 ]
     mass: 88.905850
   - symbol: Ba # 25
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3630505100000000 ]
     mass: 137.327000
   - symbol: Ba # 26
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8630505100000000 ]
     mass: 137.327000
   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

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