Materials id 17283 / K3NbSe4 / 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-17283-20180417.tar.lzma <./mp-17283-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17283/ <https://www.materialsproject.org/materials/mp-17283/>`_

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

.. image:: mp-17283-band.png

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

.. image:: mp-17283-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17283-tprops.png

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

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

::

   lattice:
   - [     9.6100993300000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    11.0043968200000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.6948286899999996 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.3696553600000000,  0.7500000000000000,  0.5867869500000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.1303446400000000,  0.2500000000000000,  0.0867869500000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.6303446400000000,  0.2500000000000000,  0.4132130500000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.8696553600000000,  0.7500000000000000,  0.9132130500000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.9431146000000000,  0.4532508500000000,  0.7063298099999999 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.4431146000000000,  0.0467491500000000,  0.7936701900000001 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.5568854000000000,  0.5467491500000000,  0.2063298100000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.0568854000000000,  0.9532508500000000,  0.2936701900000000 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.0568854000000000,  0.5467491500000000,  0.2936701900000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.5568854000000000,  0.9532508500000000,  0.2063298100000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.4431146000000000,  0.4532508500000000,  0.7936701900000001 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.9431146000000000,  0.0467491500000000,  0.7063298099999999 ]
     mass: 39.098300
   - symbol: Se # 13
     coordinates: [  0.3375649700000000,  0.4303462600000000,  0.4475129100000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.6624350300000000,  0.9303462600000000,  0.5524870900000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.8375649700000000,  0.0696537400000000,  0.0524870900000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.1624350300000000,  0.5696537400000000,  0.9475129100000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.0143966900000000,  0.7500000000000000,  0.5860384000000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.5143966900000000,  0.7500000000000000,  0.9139616000000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.4856033100000000,  0.2500000000000000,  0.0860384000000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.9856033100000000,  0.2500000000000000,  0.4139616000000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.8083616500000000,  0.7500000000000000,  0.2389229200000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.3083616500000000,  0.7500000000000000,  0.2610770800000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.6916383500000000,  0.2500000000000000,  0.7389229200000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.1916383500000000,  0.2500000000000000,  0.7610770800000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.6624350300000000,  0.5696537400000000,  0.5524870900000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.1624350300000000,  0.9303462600000000,  0.9475129100000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.8375649700000000,  0.4303462600000000,  0.0524870900000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.3375649700000000,  0.0696537400000000,  0.4475129100000000 ]
     mass: 78.960000
   - symbol: Nb # 29
     coordinates: [  0.2149963600000000,  0.2500000000000000,  0.5146634300000000 ]
     mass: 92.906380
   - symbol: Nb # 30
     coordinates: [  0.7149963600000000,  0.2500000000000000,  0.9853365700000000 ]
     mass: 92.906380
   - symbol: Nb # 31
     coordinates: [  0.2850036400000000,  0.7500000000000000,  0.0146634300000000 ]
     mass: 92.906380
   - symbol: Nb # 32
     coordinates: [  0.7850036400000000,  0.7500000000000000,  0.4853365700000000 ]
     mass: 92.906380
   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
   - 29
   - 30
   - 31
   - 32

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