Materials id 18196 / Ba(TmTe2)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-18196-20180417.tar.lzma <./mp-18196-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18196/ <https://www.materialsproject.org/materials/mp-18196/>`_

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

.. image:: mp-18196-band.png

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

.. image:: mp-18196-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18196-tprops.png

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

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

::

   lattice:
   - [    13.5389593000000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.3767202999999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.8785771800000006 ] # c
   points:
   - symbol: Te # 1
     coordinates: [  0.4744286100000000,  0.2500000000000000,  0.2839156000000000 ]
     mass: 127.600000
   - symbol: Te # 2
     coordinates: [  0.5255713900000000,  0.7500000000000000,  0.7160844000000000 ]
     mass: 127.600000
   - symbol: Te # 3
     coordinates: [  0.9744286100000000,  0.2500000000000000,  0.2160844000000000 ]
     mass: 127.600000
   - symbol: Te # 4
     coordinates: [  0.0255713900000000,  0.7500000000000000,  0.7839156000000000 ]
     mass: 127.600000
   - symbol: Te # 5
     coordinates: [  0.3719995500000000,  0.2500000000000000,  0.5272982700000000 ]
     mass: 127.600000
   - symbol: Te # 6
     coordinates: [  0.6280004500000000,  0.7500000000000000,  0.4727017300000000 ]
     mass: 127.600000
   - symbol: Te # 7
     coordinates: [  0.8719995500000000,  0.2500000000000000,  0.9727017300000000 ]
     mass: 127.600000
   - symbol: Te # 8
     coordinates: [  0.1280004500000000,  0.7500000000000000,  0.0272982700000000 ]
     mass: 127.600000
   - symbol: Te # 9
     coordinates: [  0.2934809500000000,  0.2500000000000000,  0.8408690700000000 ]
     mass: 127.600000
   - symbol: Te # 10
     coordinates: [  0.7065190500000000,  0.7500000000000000,  0.1591309300000000 ]
     mass: 127.600000
   - symbol: Te # 11
     coordinates: [  0.7934809500000000,  0.2500000000000000,  0.6591309300000000 ]
     mass: 127.600000
   - symbol: Te # 12
     coordinates: [  0.2065190500000000,  0.7500000000000000,  0.3408690700000000 ]
     mass: 127.600000
   - symbol: Te # 13
     coordinates: [  0.4114527100000000,  0.7500000000000000,  0.0769355200000000 ]
     mass: 127.600000
   - symbol: Te # 14
     coordinates: [  0.5885472899999999,  0.2500000000000000,  0.9230644800000000 ]
     mass: 127.600000
   - symbol: Te # 15
     coordinates: [  0.9114527100000001,  0.7500000000000000,  0.4230644800000000 ]
     mass: 127.600000
   - symbol: Te # 16
     coordinates: [  0.0885472900000000,  0.2500000000000000,  0.5769355200000000 ]
     mass: 127.600000
   - symbol: Ba # 17
     coordinates: [  0.2591137300000000,  0.7500000000000000,  0.6693425100000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.7408862700000000,  0.2500000000000000,  0.3306574900000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.7591137300000000,  0.7500000000000000,  0.8306574900000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2408862700000000,  0.2500000000000000,  0.1693425100000000 ]
     mass: 137.327000
   - symbol: Tm # 21
     coordinates: [  0.0791541800000000,  0.2500000000000000,  0.9037020500000000 ]
     mass: 168.934210
   - symbol: Tm # 22
     coordinates: [  0.9208458200000000,  0.7500000000000000,  0.0962979500000000 ]
     mass: 168.934210
   - symbol: Tm # 23
     coordinates: [  0.5791541800000000,  0.2500000000000000,  0.5962979500000000 ]
     mass: 168.934210
   - symbol: Tm # 24
     coordinates: [  0.4208458200000000,  0.7500000000000000,  0.4037020500000000 ]
     mass: 168.934210
   - symbol: Tm # 25
     coordinates: [  0.9392641500000000,  0.7500000000000000,  0.6094758700000000 ]
     mass: 168.934210
   - symbol: Tm # 26
     coordinates: [  0.0607358500000000,  0.2500000000000000,  0.3905241300000000 ]
     mass: 168.934210
   - symbol: Tm # 27
     coordinates: [  0.4392641500000000,  0.7500000000000000,  0.8905241300000000 ]
     mass: 168.934210
   - symbol: Tm # 28
     coordinates: [  0.5607358500000000,  0.2500000000000000,  0.1094758700000000 ]
     mass: 168.934210
   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