Materials id 18010 / Ta2Pd3Se8 / Pbam (55)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbam (55) / -P 2 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-18010-20180417.tar.lzma <./mp-18010-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18010/ <https://www.materialsproject.org/materials/mp-18010/>`_

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

.. image:: mp-18010-band.png

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

.. image:: mp-18010-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18010-tprops.png

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

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

::

   lattice:
   - [    10.7215890999999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    15.1210146099999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     3.5381794700000002 ] # c
   points:
   - symbol: Se # 1
     coordinates: [  0.9454252900000000,  0.3796586600000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 2
     coordinates: [  0.0545747100000000,  0.6203413400000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 3
     coordinates: [  0.4454252900000000,  0.1203413400000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.5545747100000000,  0.8796586600000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.7391473900000000,  0.2128839600000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.2608526100000000,  0.7871160400000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.2391473900000000,  0.2871160400000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.7608526100000000,  0.7128839600000000,  0.5000000000000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.5365240900000000,  0.3419211800000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.4634759100000000,  0.6580788200000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.7719196300000000,  0.0056686700000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.2280803700000000,  0.9943313300000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.2719196300000000,  0.4943313300000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.7280803700000000,  0.5056686700000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.9634759100000000,  0.8419211800000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.0365240900000000,  0.1580788200000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: Pd # 17
     coordinates: [  0.8689208200000000,  0.2798678500000000,  0.0000000000000000 ]
     mass: 106.420000
   - symbol: Pd # 18
     coordinates: [  0.1310791800000000,  0.7201321500000000,  0.0000000000000000 ]
     mass: 106.420000
   - symbol: Pd # 19
     coordinates: [  0.3689208200000000,  0.2201321500000000,  0.0000000000000000 ]
     mass: 106.420000
   - symbol: Pd # 20
     coordinates: [  0.6310791800000000,  0.7798678500000000,  0.0000000000000000 ]
     mass: 106.420000
   - symbol: Pd # 21
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 106.420000
   - symbol: Pd # 22
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 106.420000
   - symbol: Ta # 23
     coordinates: [  0.7068458500000000,  0.3802178600000000,  0.5000000000000000 ]
     mass: 180.947880
   - symbol: Ta # 24
     coordinates: [  0.2931541500000000,  0.6197821400000000,  0.5000000000000000 ]
     mass: 180.947880
   - symbol: Ta # 25
     coordinates: [  0.2068458500000000,  0.1197821400000000,  0.5000000000000000 ]
     mass: 180.947880
   - symbol: Ta # 26
     coordinates: [  0.7931541500000000,  0.8802178600000000,  0.5000000000000000 ]
     mass: 180.947880
   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