Materials id 18258 / Tb2BaO4 / 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-18258-20180417.tar.lzma <./mp-18258-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18258/ <https://www.materialsproject.org/materials/mp-18258/>`_

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

.. image:: mp-18258-band.png

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

.. image:: mp-18258-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18258-tprops.png

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

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

::

   lattice:
   - [    10.3739490399999994,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.4618469500000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.0949869600000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9305185000000000,  0.2500000000000000,  0.9249424500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0694815000000000,  0.7500000000000000,  0.0750575500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4305185000000000,  0.2500000000000000,  0.5750575500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5694815000000000,  0.7500000000000000,  0.4249424500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0174726600000000,  0.2500000000000000,  0.2825129100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9825273400000000,  0.7500000000000000,  0.7174870900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5174726600000000,  0.2500000000000000,  0.2174870900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4825273400000000,  0.7500000000000000,  0.7825129100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6169529900000000,  0.2500000000000000,  0.9823404800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3830470100000000,  0.7500000000000000,  0.0176595200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1169529900000000,  0.2500000000000000,  0.5176595200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8830470100000000,  0.7500000000000000,  0.4823404800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7895582700000000,  0.7500000000000000,  0.1613725400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2104417300000000,  0.2500000000000000,  0.8386274600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2895582700000000,  0.7500000000000000,  0.3386274600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7104417300000000,  0.2500000000000000,  0.6613725400000000 ]
     mass: 15.999400
   - symbol: Ba # 17
     coordinates: [  0.2476724100000000,  0.7500000000000000,  0.6492713000000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.7523275900000000,  0.2500000000000000,  0.3507287000000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.7476724100000000,  0.7500000000000000,  0.8507287000000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2523275900000000,  0.2500000000000000,  0.1492713000000000 ]
     mass: 137.327000
   - symbol: Tb # 21
     coordinates: [  0.9242429300000000,  0.2500000000000000,  0.1107104300000000 ]
     mass: 158.925350
   - symbol: Tb # 22
     coordinates: [  0.0757570700000000,  0.7500000000000000,  0.8892895700000000 ]
     mass: 158.925350
   - symbol: Tb # 23
     coordinates: [  0.4242429300000000,  0.2500000000000000,  0.3892895700000000 ]
     mass: 158.925350
   - symbol: Tb # 24
     coordinates: [  0.5757570700000000,  0.7500000000000000,  0.6107104300000000 ]
     mass: 158.925350
   - symbol: Tb # 25
     coordinates: [  0.5769760500000000,  0.7500000000000000,  0.1097771800000000 ]
     mass: 158.925350
   - symbol: Tb # 26
     coordinates: [  0.4230239500000000,  0.2500000000000000,  0.8902228200000000 ]
     mass: 158.925350
   - symbol: Tb # 27
     coordinates: [  0.0769760500000000,  0.7500000000000000,  0.3902228200000000 ]
     mass: 158.925350
   - symbol: Tb # 28
     coordinates: [  0.9230239500000000,  0.2500000000000000,  0.6097771800000000 ]
     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