Materials id 23131 / Sr2BN2Cl / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23131-20180417.tar.lzma <./mp-23131-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23131/ <https://www.materialsproject.org/materials/mp-23131/>`_

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

.. image:: mp-23131-band.png

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

.. image:: mp-23131-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23131-tprops.png

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

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

::

   lattice:
   - [    12.3247809499999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.1398152300000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.1861056699999999 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.1662380800000000,  0.7500000000000000,  0.8294965800000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.8337619200000000,  0.2500000000000000,  0.1705034200000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.3337619200000000,  0.2500000000000000,  0.3294965800000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.6662380800000000,  0.7500000000000000,  0.6705034200000000 ]
     mass: 10.811000
   - symbol: N  # 5
     coordinates: [  0.7146014100000000,  0.7500000000000000,  0.8013631400000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.2853985900000000,  0.2500000000000000,  0.1986368600000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.7853985900000000,  0.2500000000000000,  0.3013631400000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.1226816000000000,  0.7500000000000000,  0.9649011600000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.6226815999999999,  0.7500000000000000,  0.5350988400000000 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.3773184000000000,  0.2500000000000000,  0.4649011600000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.8773184000000001,  0.2500000000000000,  0.0350988400000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.2146014100000000,  0.7500000000000000,  0.6986368600000000 ]
     mass: 14.006700
   - symbol: Cl # 13
     coordinates: [  0.0625643100000000,  0.7500000000000000,  0.3560631200000000 ]
     mass: 35.453000
   - symbol: Cl # 14
     coordinates: [  0.4374356900000000,  0.2500000000000000,  0.8560631200000000 ]
     mass: 35.453000
   - symbol: Cl # 15
     coordinates: [  0.9374356900000000,  0.2500000000000000,  0.6439368800000000 ]
     mass: 35.453000
   - symbol: Cl # 16
     coordinates: [  0.5625643100000000,  0.7500000000000000,  0.1439368800000000 ]
     mass: 35.453000
   - symbol: Sr # 17
     coordinates: [  0.5867099700000000,  0.2500000000000000,  0.3810708800000000 ]
     mass: 87.620000
   - symbol: Sr # 18
     coordinates: [  0.0867099700000000,  0.2500000000000000,  0.1189291200000000 ]
     mass: 87.620000
   - symbol: Sr # 19
     coordinates: [  0.9132900300000000,  0.7500000000000000,  0.8810708800000000 ]
     mass: 87.620000
   - symbol: Sr # 20
     coordinates: [  0.4132900300000000,  0.7500000000000000,  0.6189291200000000 ]
     mass: 87.620000
   - symbol: Sr # 21
     coordinates: [  0.8297288500000000,  0.7500000000000000,  0.4405694200000000 ]
     mass: 87.620000
   - symbol: Sr # 22
     coordinates: [  0.1702711500000000,  0.2500000000000000,  0.5594305800000000 ]
     mass: 87.620000
   - symbol: Sr # 23
     coordinates: [  0.6702711500000000,  0.2500000000000000,  0.9405694200000000 ]
     mass: 87.620000
   - symbol: Sr # 24
     coordinates: [  0.3297288500000000,  0.7500000000000000,  0.0594305800000000 ]
     mass: 87.620000
   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