Materials id 4473 / Ba(CuSe)2 / 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-4473-20180417.tar.lzma <./mp-4473-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4473/ <https://www.materialsproject.org/materials/mp-4473/>`_

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

.. image:: mp-4473-band.png

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

.. image:: mp-4473-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4473-tprops.png

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

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

::

   lattice:
   - [     9.4058047899999995,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.1562804900000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.6657184399999991 ] # c
   points:
   - symbol: Cu # 1
     coordinates: [  0.0793956000000000,  0.2500000000000000,  0.4574230000000000 ]
     mass: 63.546000
   - symbol: Cu # 2
     coordinates: [  0.9206044000000000,  0.7500000000000000,  0.5425770000000000 ]
     mass: 63.546000
   - symbol: Cu # 3
     coordinates: [  0.4206044000000000,  0.7500000000000000,  0.9574230000000000 ]
     mass: 63.546000
   - symbol: Cu # 4
     coordinates: [  0.5793956000000000,  0.2500000000000000,  0.0425770000000000 ]
     mass: 63.546000
   - symbol: Cu # 5
     coordinates: [  0.9461296700000000,  0.7500000000000000,  0.1140054100000000 ]
     mass: 63.546000
   - symbol: Cu # 6
     coordinates: [  0.0538703300000000,  0.2500000000000000,  0.8859945900000000 ]
     mass: 63.546000
   - symbol: Cu # 7
     coordinates: [  0.4461296700000000,  0.7500000000000000,  0.3859945900000000 ]
     mass: 63.546000
   - symbol: Cu # 8
     coordinates: [  0.5538703300000000,  0.2500000000000000,  0.6140054100000000 ]
     mass: 63.546000
   - symbol: Se # 9
     coordinates: [  0.8430133700000000,  0.2500000000000000,  0.0397131000000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.1569866300000000,  0.7500000000000000,  0.9602869000000001 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.6569866300000000,  0.7500000000000000,  0.5397130999999999 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.3430133700000000,  0.2500000000000000,  0.4602869000000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.5255804800000000,  0.7500000000000000,  0.1681627100000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.4744195200000000,  0.2500000000000000,  0.8318372900000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.0255804800000000,  0.7500000000000000,  0.3318372900000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.9744195200000000,  0.2500000000000000,  0.6681627100000000 ]
     mass: 78.960000
   - symbol: Ba # 17
     coordinates: [  0.7570221800000000,  0.7500000000000000,  0.8241794900000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.2429778200000000,  0.2500000000000000,  0.1758205100000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.2570221800000000,  0.7500000000000000,  0.6758205100000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.7429778200000000,  0.2500000000000000,  0.3241794900000000 ]
     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

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