Materials id 1595 / Nb2O5 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-1595-20180417.tar.lzma <./mp-1595-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-1595/ <https://www.materialsproject.org/materials/mp-1595/>`_

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

.. image:: mp-1595-band.png

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

.. image:: mp-1595-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-1595-tprops.png

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

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

::

   lattice:
   - [    12.9866806399999994,     0.0000000000000000,    -0.0022539600000000 ] # a
   - [     0.0000000000000000,     3.8490418000000002,     0.0000000000000000 ] # b
   - [    -0.0538614200000000,     0.0000000000000000,     3.9963083400000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8513757100000000,  0.0000000000000000,  0.9842093000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6486242900000000,  0.5000000000000000,  0.0157907000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6853354600000000,  0.0000000000000000,  0.5043557500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8146645400000000,  0.5000000000000000,  0.4956442500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3513757100000000,  0.5000000000000000,  0.9842093000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1486242900000000,  0.0000000000000000,  0.0157907000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1853354600000000,  0.5000000000000000,  0.5043557500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3146645400000000,  0.0000000000000000,  0.4956442500000000 ]
     mass: 15.999400
   - symbol: Nb # 11
     coordinates: [  0.8533898500000000,  0.0000000000000000,  0.4361224700000000 ]
     mass: 92.906380
   - symbol: Nb # 12
     coordinates: [  0.6466101500000000,  0.5000000000000000,  0.5638775300000000 ]
     mass: 92.906380
   - symbol: Nb # 13
     coordinates: [  0.3533898500000000,  0.5000000000000000,  0.4361224700000000 ]
     mass: 92.906380
   - symbol: Nb # 14
     coordinates: [  0.1466101500000000,  0.0000000000000000,  0.5638775300000000 ]
     mass: 92.906380
   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