Materials id 15431 / Na2Ga2As3 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-15431-20180417.tar.lzma <./mp-15431-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15431/ <https://www.materialsproject.org/materials/mp-15431/>`_

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

.. image:: mp-15431-band.png

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

.. image:: mp-15431-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-15431-tprops.png

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

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

::

   lattice:
   - [    13.1127852899999997,     0.0000000000000000,     0.0206280200000000 ] # a
   - [     0.0000000000000000,     6.6446424300000002,     0.0000000000000000 ] # b
   - [    -0.0537254300000000,     0.0000000000000000,    14.3051590700000002 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.1397162000000000,  0.9570059800000000,  0.0118562200000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.8602838000000000,  0.4570059800000000,  0.4881437800000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.8602838000000000,  0.0429940200000000,  0.9881437800000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.1397162000000000,  0.5429940200000000,  0.5118562200000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.6544976800000000,  0.5721371900000000,  0.9755505100000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.3455023200000000,  0.0721371900000000,  0.5244494900000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.3455023200000000,  0.4278628100000000,  0.0244494900000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.6544976800000000,  0.9278628100000000,  0.4755505100000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.9171316300000000,  0.5447644900000000,  0.8902628400000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.0828683700000000,  0.0447644900000000,  0.6097371600000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.0828683700000000,  0.4552355100000000,  0.1097371600000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.9171316300000000,  0.9552355100000000,  0.3902628400000000 ]
     mass: 22.989769
   - symbol: Na # 13
     coordinates: [  0.4352013700000000,  0.9144630400000000,  0.0902488800000000 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.5647986300000000,  0.4144630400000000,  0.4097511200000000 ]
     mass: 22.989769
   - symbol: Na # 15
     coordinates: [  0.5647986300000000,  0.0855369600000000,  0.9097511200000000 ]
     mass: 22.989769
   - symbol: Na # 16
     coordinates: [  0.4352013700000000,  0.5855369600000000,  0.5902488800000000 ]
     mass: 22.989769
   - symbol: Ga # 17
     coordinates: [  0.6825189200000000,  0.2766509500000000,  0.1588665100000000 ]
     mass: 69.723000
   - symbol: Ga # 18
     coordinates: [  0.3174810800000000,  0.7766509500000000,  0.3411334900000000 ]
     mass: 69.723000
   - symbol: Ga # 19
     coordinates: [  0.3174810800000000,  0.7233490500000000,  0.8411334900000000 ]
     mass: 69.723000
   - symbol: Ga # 20
     coordinates: [  0.6825189200000000,  0.2233490500000000,  0.6588665100000000 ]
     mass: 69.723000
   - symbol: Ga # 21
     coordinates: [  0.0907276500000000,  0.7806754100000000,  0.2718960700000000 ]
     mass: 69.723000
   - symbol: Ga # 22
     coordinates: [  0.9092723500000000,  0.2806754100000000,  0.2281039300000000 ]
     mass: 69.723000
   - symbol: Ga # 23
     coordinates: [  0.9092723500000000,  0.2193245900000000,  0.7281039300000000 ]
     mass: 69.723000
   - symbol: Ga # 24
     coordinates: [  0.0907276500000000,  0.7193245900000000,  0.7718960700000000 ]
     mass: 69.723000
   - symbol: Ga # 25
     coordinates: [  0.8142867300000000,  0.7549886000000000,  0.1681267700000000 ]
     mass: 69.723000
   - symbol: Ga # 26
     coordinates: [  0.1857132700000000,  0.2549886000000000,  0.3318732300000000 ]
     mass: 69.723000
   - symbol: Ga # 27
     coordinates: [  0.1857132700000000,  0.2450114000000000,  0.8318732300000000 ]
     mass: 69.723000
   - symbol: Ga # 28
     coordinates: [  0.8142867300000000,  0.7450114000000000,  0.6681267700000000 ]
     mass: 69.723000
   - symbol: Ga # 29
     coordinates: [  0.5873804700000000,  0.7580070100000000,  0.2416770900000000 ]
     mass: 69.723000
   - symbol: Ga # 30
     coordinates: [  0.4126195300000000,  0.2580070100000000,  0.2583229100000000 ]
     mass: 69.723000
   - symbol: Ga # 31
     coordinates: [  0.4126195300000000,  0.2419929900000000,  0.7583229100000000 ]
     mass: 69.723000
   - symbol: Ga # 32
     coordinates: [  0.5873804700000000,  0.7419929900000000,  0.7416770900000000 ]
     mass: 69.723000
   - symbol: As # 33
     coordinates: [  0.9718003700000000,  0.9582564500000000,  0.1671741800000000 ]
     mass: 74.921600
   - symbol: As # 34
     coordinates: [  0.0281996300000000,  0.4582564500000000,  0.3328258200000000 ]
     mass: 74.921600
   - symbol: As # 35
     coordinates: [  0.0281996300000000,  0.0417435500000000,  0.8328258200000000 ]
     mass: 74.921600
   - symbol: As # 36
     coordinates: [  0.9718003700000000,  0.5417435500000000,  0.6671741800000000 ]
     mass: 74.921600
   - symbol: As # 37
     coordinates: [  0.8407919400000000,  0.4406017000000000,  0.0832402400000000 ]
     mass: 74.921600
   - symbol: As # 38
     coordinates: [  0.1592080600000000,  0.9406017000000000,  0.4167597600000000 ]
     mass: 74.921600
   - symbol: As # 39
     coordinates: [  0.1592080600000000,  0.5593983000000000,  0.9167597600000000 ]
     mass: 74.921600
   - symbol: As # 40
     coordinates: [  0.8407919400000000,  0.0593983000000000,  0.5832402400000000 ]
     mass: 74.921600
   - symbol: As # 41
     coordinates: [  0.6603071600000000,  0.9351998800000000,  0.1010505000000000 ]
     mass: 74.921600
   - symbol: As # 42
     coordinates: [  0.3396928400000000,  0.4351998800000000,  0.3989495000000000 ]
     mass: 74.921600
   - symbol: As # 43
     coordinates: [  0.3396928400000000,  0.0648001200000000,  0.8989495000000000 ]
     mass: 74.921600
   - symbol: As # 44
     coordinates: [  0.6603071600000000,  0.5648001200000000,  0.6010505000000000 ]
     mass: 74.921600
   - symbol: As # 45
     coordinates: [  0.7493880200000000,  0.8427763000000000,  0.8266458900000000 ]
     mass: 74.921600
   - symbol: As # 46
     coordinates: [  0.2506119800000000,  0.3427763000000000,  0.6733541100000000 ]
     mass: 74.921600
   - symbol: As # 47
     coordinates: [  0.2506119800000000,  0.1572237000000000,  0.1733541100000000 ]
     mass: 74.921600
   - symbol: As # 48
     coordinates: [  0.7493880200000000,  0.6572237000000000,  0.3266458900000000 ]
     mass: 74.921600
   - symbol: As # 49
     coordinates: [  0.5200539300000000,  0.4664997900000000,  0.1544615400000000 ]
     mass: 74.921600
   - symbol: As # 50
     coordinates: [  0.4799460700000000,  0.9664997900000000,  0.3455384600000000 ]
     mass: 74.921600
   - symbol: As # 51
     coordinates: [  0.4799460700000000,  0.5335002100000000,  0.8455384600000000 ]
     mass: 74.921600
   - symbol: As # 52
     coordinates: [  0.5200539300000000,  0.0335002100000000,  0.6544615400000000 ]
     mass: 74.921600
   - symbol: As # 53
     coordinates: [  0.7485070500000000,  0.2170630500000000,  0.8203119100000000 ]
     mass: 74.921600
   - symbol: As # 54
     coordinates: [  0.2514929500000000,  0.7170630500000000,  0.6796880900000000 ]
     mass: 74.921600
   - symbol: As # 55
     coordinates: [  0.2514929500000000,  0.7829369500000000,  0.1796880900000000 ]
     mass: 74.921600
   - symbol: As # 56
     coordinates: [  0.7485070500000000,  0.2829369500000000,  0.3203119100000000 ]
     mass: 74.921600
   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
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56

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