Materials id 17487 / NaErGeO4 / 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-17487-20180417.tar.lzma <./mp-17487-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17487/ <https://www.materialsproject.org/materials/mp-17487/>`_

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

.. image:: mp-17487-band.png

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

.. image:: mp-17487-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17487-tprops.png

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

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

::

   lattice:
   - [    11.3272579699999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.3650708700000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.2508153599999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8241779700000000,  0.0403026700000000,  0.7925288400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6758220300000000,  0.9596973300000000,  0.2925288400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1758220300000000,  0.5403026700000000,  0.2074711600000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3241779700000000,  0.4596973300000000,  0.7074711600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1758220300000000,  0.9596973300000000,  0.2074711600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3241779700000000,  0.0403026700000000,  0.7074711600000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8241779700000000,  0.4596973300000000,  0.7925288400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6758220300000000,  0.5403026700000000,  0.2925288400000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.9538858000000000,  0.7500000000000000,  0.1706810400000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5461142000000000,  0.2500000000000000,  0.6706810400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0461142000000000,  0.2500000000000000,  0.8293189600000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4538858000000000,  0.7500000000000000,  0.3293189600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6118735700000000,  0.7500000000000000,  0.7774422100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8881264300000000,  0.2500000000000000,  0.2774422100000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3881264300000000,  0.2500000000000000,  0.2225577900000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1118735700000000,  0.7500000000000000,  0.7225577900000000 ]
     mass: 15.999400
   - symbol: Na # 17
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 19
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Ge # 21
     coordinates: [  0.0981975200000000,  0.7500000000000000,  0.0513370000000000 ]
     mass: 72.640000
   - symbol: Ge # 22
     coordinates: [  0.4018024800000000,  0.2500000000000000,  0.5513370000000000 ]
     mass: 72.640000
   - symbol: Ge # 23
     coordinates: [  0.9018024800000000,  0.2500000000000000,  0.9486630000000000 ]
     mass: 72.640000
   - symbol: Ge # 24
     coordinates: [  0.5981975200000000,  0.7500000000000000,  0.4486630000000000 ]
     mass: 72.640000
   - symbol: Er # 25
     coordinates: [  0.7769349800000001,  0.7500000000000000,  0.0073436100000000 ]
     mass: 167.259000
   - symbol: Er # 26
     coordinates: [  0.7230650199999999,  0.2500000000000000,  0.5073436099999999 ]
     mass: 167.259000
   - symbol: Er # 27
     coordinates: [  0.2230650200000000,  0.2500000000000000,  0.9926563900000001 ]
     mass: 167.259000
   - symbol: Er # 28
     coordinates: [  0.2769349800000000,  0.7500000000000000,  0.4926563900000000 ]
     mass: 167.259000
   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