Materials id 17394 / NaYGeO4 / 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-17394-20180417.tar.lzma <./mp-17394-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17394/ <https://www.materialsproject.org/materials/mp-17394/>`_

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

.. image:: mp-17394-band.png

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

.. image:: mp-17394-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17394-tprops.png

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

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

::

   lattice:
   - [    11.4019371500000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.4238355199999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.2667885900000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3257368400000000,  0.4585344200000000,  0.2920946500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1742631600000000,  0.5414655800000000,  0.7920946500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6742631600000000,  0.9585344200000000,  0.7079053500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8257368400000000,  0.0414655800000000,  0.2079053500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6742631600000000,  0.5414655800000000,  0.7079053500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8257368400000000,  0.4585344200000000,  0.2079053500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3257368400000000,  0.0414655800000000,  0.2920946500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1742631600000000,  0.9585344200000000,  0.7920946500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4541720700000000,  0.7500000000000000,  0.6736175900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0458279300000000,  0.2500000000000000,  0.1736175900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5458279300000000,  0.2500000000000000,  0.3263824100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9541720700000000,  0.7500000000000000,  0.8263824100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6108054800000000,  0.7500000000000000,  0.2251718400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8891945200000000,  0.2500000000000000,  0.7251718400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3891945200000000,  0.2500000000000000,  0.7748281600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1108054800000000,  0.7500000000000000,  0.2748281600000000 ]
     mass: 15.999400
   - symbol: Na # 17
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 19
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Ge # 21
     coordinates: [  0.4026644800000000,  0.2500000000000000,  0.4467364100000000 ]
     mass: 72.640000
   - symbol: Ge # 22
     coordinates: [  0.9026644800000000,  0.2500000000000000,  0.0532635900000000 ]
     mass: 72.640000
   - symbol: Ge # 23
     coordinates: [  0.5973355200000000,  0.7500000000000000,  0.5532635900000000 ]
     mass: 72.640000
   - symbol: Ge # 24
     coordinates: [  0.0973355200000000,  0.7500000000000000,  0.9467364100000000 ]
     mass: 72.640000
   - symbol: Y  # 25
     coordinates: [  0.2774061600000000,  0.7500000000000000,  0.5054310300000000 ]
     mass: 88.905850
   - symbol: Y  # 26
     coordinates: [  0.7225938400000000,  0.2500000000000000,  0.4945689700000000 ]
     mass: 88.905850
   - symbol: Y  # 27
     coordinates: [  0.7774061600000000,  0.7500000000000000,  0.9945689700000000 ]
     mass: 88.905850
   - symbol: Y  # 28
     coordinates: [  0.2225938400000000,  0.2500000000000000,  0.0054310300000000 ]
     mass: 88.905850
   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