Materials id 17153 / Tb2BaTe4 / 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-17153-20180417.tar.lzma <./mp-17153-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17153/ <https://www.materialsproject.org/materials/mp-17153/>`_

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

.. image:: mp-17153-band.png

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

.. image:: mp-17153-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17153-tprops.png

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

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

::

   lattice:
   - [    13.6089219499999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.4292842300000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    16.0700794800000004 ] # c
   points:
   - symbol: Te # 1
     coordinates: [  0.9758242100000000,  0.2500000000000000,  0.2833583900000000 ]
     mass: 127.600000
   - symbol: Te # 2
     coordinates: [  0.0241757900000000,  0.7500000000000000,  0.7166416100000000 ]
     mass: 127.600000
   - symbol: Te # 3
     coordinates: [  0.4758242100000000,  0.2500000000000000,  0.2166416100000000 ]
     mass: 127.600000
   - symbol: Te # 4
     coordinates: [  0.5241757900000000,  0.7500000000000000,  0.7833583900000000 ]
     mass: 127.600000
   - symbol: Te # 5
     coordinates: [  0.8693726000000001,  0.2500000000000000,  0.5271183600000000 ]
     mass: 127.600000
   - symbol: Te # 6
     coordinates: [  0.1306274000000000,  0.7500000000000000,  0.4728816400000000 ]
     mass: 127.600000
   - symbol: Te # 7
     coordinates: [  0.3693726000000000,  0.2500000000000000,  0.9728816400000000 ]
     mass: 127.600000
   - symbol: Te # 8
     coordinates: [  0.6306273999999999,  0.7500000000000000,  0.0271183600000000 ]
     mass: 127.600000
   - symbol: Te # 9
     coordinates: [  0.7922627200000000,  0.2500000000000000,  0.8359079600000000 ]
     mass: 127.600000
   - symbol: Te # 10
     coordinates: [  0.2077372800000000,  0.7500000000000000,  0.1640920400000000 ]
     mass: 127.600000
   - symbol: Te # 11
     coordinates: [  0.2922627200000000,  0.2500000000000000,  0.6640920400000000 ]
     mass: 127.600000
   - symbol: Te # 12
     coordinates: [  0.7077372800000000,  0.7500000000000000,  0.3359079600000000 ]
     mass: 127.600000
   - symbol: Te # 13
     coordinates: [  0.9119953100000000,  0.7500000000000000,  0.0787260300000000 ]
     mass: 127.600000
   - symbol: Te # 14
     coordinates: [  0.0880046900000000,  0.2500000000000000,  0.9212739700000000 ]
     mass: 127.600000
   - symbol: Te # 15
     coordinates: [  0.4119953100000000,  0.7500000000000000,  0.4212739700000000 ]
     mass: 127.600000
   - symbol: Te # 16
     coordinates: [  0.5880046900000000,  0.2500000000000000,  0.5787260300000000 ]
     mass: 127.600000
   - symbol: Ba # 17
     coordinates: [  0.7584925100000000,  0.7500000000000000,  0.6681594500000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.2415074900000000,  0.2500000000000000,  0.3318405500000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.2584925100000000,  0.7500000000000000,  0.8318405500000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.7415074900000000,  0.2500000000000000,  0.1681594500000000 ]
     mass: 137.327000
   - symbol: Tb # 21
     coordinates: [  0.5783350600000000,  0.2500000000000000,  0.9032732999999999 ]
     mass: 158.925350
   - symbol: Tb # 22
     coordinates: [  0.4216649400000000,  0.7500000000000000,  0.0967267000000000 ]
     mass: 158.925350
   - symbol: Tb # 23
     coordinates: [  0.0783350600000000,  0.2500000000000000,  0.5967267000000001 ]
     mass: 158.925350
   - symbol: Tb # 24
     coordinates: [  0.9216649400000000,  0.7500000000000000,  0.4032733000000000 ]
     mass: 158.925350
   - symbol: Tb # 25
     coordinates: [  0.4362646900000000,  0.7500000000000000,  0.6086501300000000 ]
     mass: 158.925350
   - symbol: Tb # 26
     coordinates: [  0.5637353100000000,  0.2500000000000000,  0.3913498700000000 ]
     mass: 158.925350
   - symbol: Tb # 27
     coordinates: [  0.9362646900000000,  0.7500000000000000,  0.8913498700000000 ]
     mass: 158.925350
   - symbol: Tb # 28
     coordinates: [  0.0637353100000000,  0.2500000000000000,  0.1086501300000000 ]
     mass: 158.925350
   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