Materials id 18177 / Ba3NbAs3O / 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-18177-20180417.tar.lzma <./mp-18177-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18177/ <https://www.materialsproject.org/materials/mp-18177/>`_

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

.. image:: mp-18177-band.png

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

.. image:: mp-18177-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18177-tprops.png

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

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

::

   lattice:
   - [     6.7022602300000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    11.0891836500000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.4830641399999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1212755200000000,  0.7500000000000000,  0.0548498500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6212755200000000,  0.7500000000000000,  0.4451501500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8787244800000000,  0.2500000000000000,  0.9451501500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3787244800000000,  0.2500000000000000,  0.5548498500000000 ]
     mass: 15.999400
   - symbol: As # 5
     coordinates: [  0.2836402200000000,  0.7500000000000000,  0.6364757000000000 ]
     mass: 74.921600
   - symbol: As # 6
     coordinates: [  0.7836402200000000,  0.7500000000000000,  0.8635243000000000 ]
     mass: 74.921600
   - symbol: As # 7
     coordinates: [  0.7163597800000000,  0.2500000000000000,  0.3635243000000000 ]
     mass: 74.921600
   - symbol: As # 8
     coordinates: [  0.2163597800000000,  0.2500000000000000,  0.1364757000000000 ]
     mass: 74.921600
   - symbol: As # 9
     coordinates: [  0.7338278300000000,  0.9452552800000000,  0.1143684700000000 ]
     mass: 74.921600
   - symbol: As # 10
     coordinates: [  0.2338278300000000,  0.9452552800000000,  0.3856315300000000 ]
     mass: 74.921600
   - symbol: As # 11
     coordinates: [  0.2661721700000000,  0.4452552800000000,  0.8856315299999999 ]
     mass: 74.921600
   - symbol: As # 12
     coordinates: [  0.7661721700000000,  0.0547447200000000,  0.6143684700000001 ]
     mass: 74.921600
   - symbol: As # 13
     coordinates: [  0.2661721700000000,  0.0547447200000000,  0.8856315299999999 ]
     mass: 74.921600
   - symbol: As # 14
     coordinates: [  0.7661721700000000,  0.4452552800000000,  0.6143684700000001 ]
     mass: 74.921600
   - symbol: As # 15
     coordinates: [  0.7338278300000000,  0.5547447200000000,  0.1143684700000000 ]
     mass: 74.921600
   - symbol: As # 16
     coordinates: [  0.2338278300000000,  0.5547447200000000,  0.3856315300000000 ]
     mass: 74.921600
   - symbol: Nb # 17
     coordinates: [  0.6603749500000000,  0.2500000000000000,  0.5437978300000000 ]
     mass: 92.906380
   - symbol: Nb # 18
     coordinates: [  0.3396250500000000,  0.7500000000000000,  0.4562021700000000 ]
     mass: 92.906380
   - symbol: Nb # 19
     coordinates: [  0.1603749500000000,  0.2500000000000000,  0.9562021700000000 ]
     mass: 92.906380
   - symbol: Nb # 20
     coordinates: [  0.8396250500000000,  0.7500000000000000,  0.0437978300000000 ]
     mass: 92.906380
   - symbol: Ba # 21
     coordinates: [  0.2415700500000000,  0.5450255700000000,  0.1329312600000000 ]
     mass: 137.327000
   - symbol: Ba # 22
     coordinates: [  0.2584299500000000,  0.0450255700000000,  0.6329312600000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.2415700500000000,  0.9549744300000000,  0.1329312600000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.7415700500000000,  0.5450255700000000,  0.3670687400000000 ]
     mass: 137.327000
   - symbol: Ba # 25
     coordinates: [  0.7584299500000000,  0.4549744300000000,  0.8670687400000000 ]
     mass: 137.327000
   - symbol: Ba # 26
     coordinates: [  0.7415700500000000,  0.9549744300000000,  0.3670687400000000 ]
     mass: 137.327000
   - symbol: Ba # 27
     coordinates: [  0.7584299500000000,  0.0450255700000000,  0.8670687400000000 ]
     mass: 137.327000
   - symbol: Ba # 28
     coordinates: [  0.2584299500000000,  0.4549744300000000,  0.6329312600000000 ]
     mass: 137.327000
   - symbol: Ba # 29
     coordinates: [  0.2830789200000000,  0.7500000000000000,  0.8750658800000000 ]
     mass: 137.327000
   - symbol: Ba # 30
     coordinates: [  0.7830789200000000,  0.7500000000000000,  0.6249341200000000 ]
     mass: 137.327000
   - symbol: Ba # 31
     coordinates: [  0.7169210800000000,  0.2500000000000000,  0.1249341200000000 ]
     mass: 137.327000
   - symbol: Ba # 32
     coordinates: [  0.2169210800000000,  0.2500000000000000,  0.3750658800000000 ]
     mass: 137.327000
   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