Materials id 17273 / Ba(HoTe2)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-17273-20180417.tar.lzma <./mp-17273-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17273/ <https://www.materialsproject.org/materials/mp-17273/>`_

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

.. image:: mp-17273-band.png

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

.. image:: mp-17273-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17273-tprops.png

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

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

::

   lattice:
   - [    13.5763445300000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.4004878700000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.9670459000000005 ] # c
   points:
   - symbol: Te # 1
     coordinates: [  0.9749281000000000,  0.2500000000000000,  0.2836867300000000 ]
     mass: 127.600000
   - symbol: Te # 2
     coordinates: [  0.0250719000000000,  0.7500000000000000,  0.7163132700000000 ]
     mass: 127.600000
   - symbol: Te # 3
     coordinates: [  0.4749281000000000,  0.2500000000000000,  0.2163132700000000 ]
     mass: 127.600000
   - symbol: Te # 4
     coordinates: [  0.5250719000000000,  0.7500000000000000,  0.7836867300000000 ]
     mass: 127.600000
   - symbol: Te # 5
     coordinates: [  0.8708673700000000,  0.2500000000000000,  0.5273575700000001 ]
     mass: 127.600000
   - symbol: Te # 6
     coordinates: [  0.1291326300000000,  0.7500000000000000,  0.4726424300000000 ]
     mass: 127.600000
   - symbol: Te # 7
     coordinates: [  0.3708673700000000,  0.2500000000000000,  0.9726424299999999 ]
     mass: 127.600000
   - symbol: Te # 8
     coordinates: [  0.6291326300000000,  0.7500000000000000,  0.0273575700000000 ]
     mass: 127.600000
   - symbol: Te # 9
     coordinates: [  0.7930276600000000,  0.2500000000000000,  0.8387354500000000 ]
     mass: 127.600000
   - symbol: Te # 10
     coordinates: [  0.2069723400000000,  0.7500000000000000,  0.1612645500000000 ]
     mass: 127.600000
   - symbol: Te # 11
     coordinates: [  0.2930276600000000,  0.2500000000000000,  0.6612645500000000 ]
     mass: 127.600000
   - symbol: Te # 12
     coordinates: [  0.7069723400000000,  0.7500000000000000,  0.3387354500000000 ]
     mass: 127.600000
   - symbol: Te # 13
     coordinates: [  0.9114695500000000,  0.7500000000000000,  0.0776881000000000 ]
     mass: 127.600000
   - symbol: Te # 14
     coordinates: [  0.0885304500000000,  0.2500000000000000,  0.9223119000000000 ]
     mass: 127.600000
   - symbol: Te # 15
     coordinates: [  0.4114695500000000,  0.7500000000000000,  0.4223119000000000 ]
     mass: 127.600000
   - symbol: Te # 16
     coordinates: [  0.5885304500000000,  0.2500000000000000,  0.5776881000000000 ]
     mass: 127.600000
   - symbol: Ba # 17
     coordinates: [  0.7589370900000000,  0.7500000000000000,  0.6689212300000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.2410629100000000,  0.2500000000000000,  0.3310787700000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.2589370900000000,  0.7500000000000000,  0.8310787700000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.7410629100000000,  0.2500000000000000,  0.1689212300000000 ]
     mass: 137.327000
   - symbol: Ho # 21
     coordinates: [  0.5788679300000000,  0.2500000000000000,  0.9035805099999999 ]
     mass: 164.930320
   - symbol: Ho # 22
     coordinates: [  0.4211320700000000,  0.7500000000000000,  0.0964194900000000 ]
     mass: 164.930320
   - symbol: Ho # 23
     coordinates: [  0.0788679300000000,  0.2500000000000000,  0.5964194900000001 ]
     mass: 164.930320
   - symbol: Ho # 24
     coordinates: [  0.9211320700000000,  0.7500000000000000,  0.4035805100000000 ]
     mass: 164.930320
   - symbol: Ho # 25
     coordinates: [  0.4381735400000000,  0.7500000000000000,  0.6091199600000000 ]
     mass: 164.930320
   - symbol: Ho # 26
     coordinates: [  0.5618264600000000,  0.2500000000000000,  0.3908800400000000 ]
     mass: 164.930320
   - symbol: Ho # 27
     coordinates: [  0.9381735400000000,  0.7500000000000000,  0.8908800400000000 ]
     mass: 164.930320
   - symbol: Ho # 28
     coordinates: [  0.0618264600000000,  0.2500000000000000,  0.1091199600000000 ]
     mass: 164.930320
   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