Materials id 24076 / Y(HO)3 / P6_3/m (176)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3/m (176) / -P 6c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-24076-20180417.tar.lzma <./mp-24076-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-24076/ <https://www.materialsproject.org/materials/mp-24076/>`_

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

.. image:: mp-24076-band.png

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

.. image:: mp-24076-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-24076-tprops.png

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

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

::

   lattice:
   - [     6.2272928199999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.1136464099999999,     5.3929937700000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     3.4897789600000002 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.1309376800000000,  0.8525996700000000,  0.7500000000000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.2783380100000000,  0.1309376800000000,  0.2500000000000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.7216619900000000,  0.8690623200000001,  0.7500000000000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.8690623200000001,  0.1474003300000000,  0.2500000000000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.8525996700000000,  0.7216619900000000,  0.2500000000000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.1474003300000000,  0.2783380100000000,  0.7500000000000000 ]
     mass: 1.007940
   - symbol: O  # 7
     coordinates: [  0.3940582300000000,  0.3099080600000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3099080600000000,  0.9158498300000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6059417700000000,  0.6900919400000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6900919400000000,  0.0841501700000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9158498300000000,  0.6059417700000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0841501700000000,  0.3940582300000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: Y  # 13
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
     mass: 88.905850
   - symbol: Y  # 14
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
     mass: 88.905850
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14

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