Materials id 17927 / Ba(DyTe2)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-17927-20180417.tar.lzma <./mp-17927-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17927/ <https://www.materialsproject.org/materials/mp-17927/>`_

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

.. image:: mp-17927-band.png

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

.. image:: mp-17927-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17927-tprops.png

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

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

::

   lattice:
   - [    13.5933731899999994,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.4140510199999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    16.0168301200000016 ] # c
   points:
   - symbol: Te # 1
     coordinates: [  0.9752884500000000,  0.2500000000000000,  0.2835360800000000 ]
     mass: 127.600000
   - symbol: Te # 2
     coordinates: [  0.0247115500000000,  0.7500000000000000,  0.7164639200000000 ]
     mass: 127.600000
   - symbol: Te # 3
     coordinates: [  0.4752884500000000,  0.2500000000000000,  0.2164639200000000 ]
     mass: 127.600000
   - symbol: Te # 4
     coordinates: [  0.5247115500000000,  0.7500000000000000,  0.7835360800000000 ]
     mass: 127.600000
   - symbol: Te # 5
     coordinates: [  0.8701876100000000,  0.2500000000000000,  0.5272986200000001 ]
     mass: 127.600000
   - symbol: Te # 6
     coordinates: [  0.1298123900000000,  0.7500000000000000,  0.4727013800000000 ]
     mass: 127.600000
   - symbol: Te # 7
     coordinates: [  0.3701876100000000,  0.2500000000000000,  0.9727013799999999 ]
     mass: 127.600000
   - symbol: Te # 8
     coordinates: [  0.6298123900000000,  0.7500000000000000,  0.0272986200000000 ]
     mass: 127.600000
   - symbol: Te # 9
     coordinates: [  0.7927254700000000,  0.2500000000000000,  0.8374459500000000 ]
     mass: 127.600000
   - symbol: Te # 10
     coordinates: [  0.2072745300000000,  0.7500000000000000,  0.1625540500000000 ]
     mass: 127.600000
   - symbol: Te # 11
     coordinates: [  0.2927254700000000,  0.2500000000000000,  0.6625540500000000 ]
     mass: 127.600000
   - symbol: Te # 12
     coordinates: [  0.7072745300000000,  0.7500000000000000,  0.3374459500000000 ]
     mass: 127.600000
   - symbol: Te # 13
     coordinates: [  0.9116152800000000,  0.7500000000000000,  0.0781448600000000 ]
     mass: 127.600000
   - symbol: Te # 14
     coordinates: [  0.0883847200000000,  0.2500000000000000,  0.9218551400000000 ]
     mass: 127.600000
   - symbol: Te # 15
     coordinates: [  0.4116152800000000,  0.7500000000000000,  0.4218551400000000 ]
     mass: 127.600000
   - symbol: Te # 16
     coordinates: [  0.5883847200000000,  0.2500000000000000,  0.5781448600000000 ]
     mass: 127.600000
   - symbol: Ba # 17
     coordinates: [  0.7587863500000001,  0.7500000000000000,  0.6686190600000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.2412136500000000,  0.2500000000000000,  0.3313809400000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.2587863500000000,  0.7500000000000000,  0.8313809400000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.7412136499999999,  0.2500000000000000,  0.1686190600000000 ]
     mass: 137.327000
   - symbol: Dy # 21
     coordinates: [  0.5786664400000000,  0.2500000000000000,  0.9034646600000000 ]
     mass: 162.500000
   - symbol: Dy # 22
     coordinates: [  0.4213335600000000,  0.7500000000000000,  0.0965353400000000 ]
     mass: 162.500000
   - symbol: Dy # 23
     coordinates: [  0.0786664400000000,  0.2500000000000000,  0.5965353400000000 ]
     mass: 162.500000
   - symbol: Dy # 24
     coordinates: [  0.9213335600000000,  0.7500000000000000,  0.4034646600000000 ]
     mass: 162.500000
   - symbol: Dy # 25
     coordinates: [  0.4374001500000000,  0.7500000000000000,  0.6089096899999999 ]
     mass: 162.500000
   - symbol: Dy # 26
     coordinates: [  0.5625998500000000,  0.2500000000000000,  0.3910903100000000 ]
     mass: 162.500000
   - symbol: Dy # 27
     coordinates: [  0.9374001500000000,  0.7500000000000000,  0.8910903100000001 ]
     mass: 162.500000
   - symbol: Dy # 28
     coordinates: [  0.0625998500000000,  0.2500000000000000,  0.1089096900000000 ]
     mass: 162.500000
   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
   - 27
   - 28

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