Materials id 7913 / BeSiN2 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-7913-20180417.tar.lzma <./mp-7913-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7913/ <https://www.materialsproject.org/materials/mp-7913/>`_

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

.. image:: mp-7913-band.png

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

.. image:: mp-7913-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7913-tprops.png

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

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

::

   lattice:
   - [     4.9755251400000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.7443942400000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.6755852100000004 ] # c
   points:
   - symbol: Be # 1
     coordinates: [  0.0830069300000000,  0.6251725200000000,  0.9998587500000000 ]
     mass: 9.012182
   - symbol: Be # 2
     coordinates: [  0.9169930700000000,  0.3748274800000000,  0.4998587500000000 ]
     mass: 9.012182
   - symbol: Be # 3
     coordinates: [  0.4169930700000000,  0.1251725200000000,  0.4998587500000000 ]
     mass: 9.012182
   - symbol: Be # 4
     coordinates: [  0.5830069300000000,  0.8748274800000000,  0.9998587500000000 ]
     mass: 9.012182
   - symbol: N  # 5
     coordinates: [  0.5836471400000000,  0.8729019600000000,  0.3781058500000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.0798813400000000,  0.1230282000000000,  0.3747994000000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.4163528600000000,  0.1270980400000000,  0.8781058500000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.9163528600000000,  0.3729019600000000,  0.8781058500000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.4201186600000000,  0.6230282000000000,  0.8747994000000000 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.9201186600000000,  0.8769718000000000,  0.8747994000000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.5798813400000000,  0.3769718000000000,  0.3747994000000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.0836471400000000,  0.6270980400000000,  0.3781058500000000 ]
     mass: 14.006700
   - symbol: Si # 13
     coordinates: [  0.0855634800000000,  0.1250626700000000,  0.9992360000000000 ]
     mass: 28.085500
   - symbol: Si # 14
     coordinates: [  0.5855634800000000,  0.3749373300000000,  0.9992360000000000 ]
     mass: 28.085500
   - symbol: Si # 15
     coordinates: [  0.4144365200000000,  0.6250626700000000,  0.4992360000000000 ]
     mass: 28.085500
   - symbol: Si # 16
     coordinates: [  0.9144365200000000,  0.8749373300000000,  0.4992360000000000 ]
     mass: 28.085500
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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