Materials id 16870 / Ba2CdSe3 / 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-16870-20180417.tar.lzma <./mp-16870-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16870/ <https://www.materialsproject.org/materials/mp-16870/>`_

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

.. image:: mp-16870-band.png

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

.. image:: mp-16870-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16870-tprops.png

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

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

::

   lattice:
   - [     9.1961477600000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.4797125700000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    17.7973763200000015 ] # c
   points:
   - symbol: Se # 1
     coordinates: [  0.9857664400000000,  0.2500000000000000,  0.0955936700000000 ]
     mass: 78.960000
   - symbol: Se # 2
     coordinates: [  0.0142335600000000,  0.7500000000000000,  0.9044063300000000 ]
     mass: 78.960000
   - symbol: Se # 3
     coordinates: [  0.4857664400000000,  0.2500000000000000,  0.4044063300000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.5142335600000000,  0.7500000000000000,  0.5955936700000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.1149111600000000,  0.2500000000000000,  0.5720212900000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.8850888400000000,  0.7500000000000000,  0.4279787100000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.6149111600000000,  0.2500000000000000,  0.9279787100000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.1888971100000000,  0.7500000000000000,  0.2779974900000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.3111028900000000,  0.2500000000000000,  0.7779974900000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.6888971100000000,  0.7500000000000000,  0.2220025100000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.8111028900000000,  0.2500000000000000,  0.7220025100000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.3850888400000000,  0.7500000000000000,  0.0720212900000000 ]
     mass: 78.960000
   - symbol: Cd # 13
     coordinates: [  0.1253731700000000,  0.7500000000000000,  0.1335264100000000 ]
     mass: 112.411000
   - symbol: Cd # 14
     coordinates: [  0.6253731700000000,  0.7500000000000000,  0.3664735900000000 ]
     mass: 112.411000
   - symbol: Cd # 15
     coordinates: [  0.8746268300000000,  0.2500000000000000,  0.8664735900000000 ]
     mass: 112.411000
   - symbol: Cd # 16
     coordinates: [  0.3746268300000000,  0.2500000000000000,  0.6335264100000000 ]
     mass: 112.411000
   - symbol: Ba # 17
     coordinates: [  0.7585470800000000,  0.2500000000000000,  0.5396446900000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.7414529200000000,  0.7500000000000000,  0.0396446900000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.2585470800000000,  0.2500000000000000,  0.9603553100000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2414529200000000,  0.7500000000000000,  0.4603553100000000 ]
     mass: 137.327000
   - symbol: Ba # 21
     coordinates: [  0.4236564300000000,  0.2500000000000000,  0.2144276500000000 ]
     mass: 137.327000
   - symbol: Ba # 22
     coordinates: [  0.5763435700000000,  0.7500000000000000,  0.7855723500000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.9236564300000000,  0.2500000000000000,  0.2855723500000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.0763435700000000,  0.7500000000000000,  0.7144276500000000 ]
     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

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