Materials id 6738 / Al6B5(O5F)3 / P6_3/m (176)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3/m (176) / -P 6c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6738-20180417.tar.lzma <./mp-6738-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6738/ <https://www.materialsproject.org/materials/mp-6738/>`_

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

.. image:: mp-6738-band.png

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

.. image:: mp-6738-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6738-tprops.png

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

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

::

   lattice:
   - [     8.5766168399999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -4.2883084199999999,     7.4275680599999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.1964638099999991 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5542644200000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4457355800000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9457355800000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0542644200000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.7665982400000000,  0.9977236600000000,  0.2500000000000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.9977236600000000,  0.2311254200000000,  0.7500000000000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.7688745800000000,  0.7665982400000000,  0.7500000000000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.2311254200000000,  0.2334017600000000,  0.2500000000000000 ]
     mass: 10.811000
   - symbol: B  # 9
     coordinates: [  0.0022763400000000,  0.7688745800000000,  0.2500000000000000 ]
     mass: 10.811000
   - symbol: B  # 10
     coordinates: [  0.2334017600000000,  0.0022763400000000,  0.7500000000000000 ]
     mass: 10.811000
   - symbol: O  # 11
     coordinates: [  0.1497333700000000,  0.5890004500000000,  0.4455698200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5607329200000000,  0.1497333700000000,  0.9455698200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4109995500000000,  0.5607329200000000,  0.4455698200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.5890004500000000,  0.4392670800000000,  0.9455698200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8502666300000000,  0.4109995500000000,  0.9455698200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4392670800000000,  0.8502666300000000,  0.4455698200000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3032409600000000,  0.1864221100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1864221100000000,  0.8831811500000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1168188500000000,  0.3032409600000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6967590400000000,  0.8135778900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8831811500000000,  0.6967590400000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.8135778900000000,  0.1168188500000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.5607329200000000,  0.1497333700000000,  0.5544301800000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.1497333700000000,  0.5890004500000000,  0.0544301800000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.4109995500000000,  0.5607329200000000,  0.0544301800000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5890004500000000,  0.4392670800000000,  0.5544301800000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.8502666300000000,  0.4109995500000000,  0.5544301800000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.4392670800000000,  0.8502666300000000,  0.0544301800000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.7153936700000000,  0.8041111200000000,  0.8984258200000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.8041111200000000,  0.0887174600000000,  0.3984258200000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.9112825400000000,  0.7153936700000000,  0.3984258200000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.0887174600000000,  0.2846063300000000,  0.8984258200000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.1958888800000000,  0.9112825400000000,  0.8984258200000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.2846063300000000,  0.1958888800000000,  0.3984258200000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.2846063300000000,  0.1958888800000000,  0.1015741800000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.1958888800000000,  0.9112825400000000,  0.6015741800000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.0887174600000000,  0.2846063300000000,  0.6015741800000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.9112825400000000,  0.7153936700000000,  0.1015741800000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.8041111200000000,  0.0887174600000000,  0.1015741800000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.7153936700000000,  0.8041111200000000,  0.6015741800000000 ]
     mass: 15.999400
   - symbol: F  # 41
     coordinates: [  0.5006663700000000,  0.1129203500000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 42
     coordinates: [  0.1129203500000000,  0.6122539800000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 43
     coordinates: [  0.3877460200000000,  0.5006663700000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 44
     coordinates: [  0.6122539800000000,  0.4993336300000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 45
     coordinates: [  0.8870796500000000,  0.3877460200000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 46
     coordinates: [  0.4993336300000000,  0.8870796500000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: Al # 47
     coordinates: [  0.6478176800000000,  0.9850970200000000,  0.5752230200000000 ]
     mass: 26.981539
   - symbol: Al # 48
     coordinates: [  0.9850970200000000,  0.3372793500000000,  0.0752230200000000 ]
     mass: 26.981539
   - symbol: Al # 49
     coordinates: [  0.6627206500000000,  0.6478176800000000,  0.0752230200000000 ]
     mass: 26.981539
   - symbol: Al # 50
     coordinates: [  0.3372793500000000,  0.3521823200000000,  0.5752230200000000 ]
     mass: 26.981539
   - symbol: Al # 51
     coordinates: [  0.0149029800000000,  0.6627206500000000,  0.5752230200000000 ]
     mass: 26.981539
   - symbol: Al # 52
     coordinates: [  0.3521823200000000,  0.0149029800000000,  0.0752230200000000 ]
     mass: 26.981539
   - symbol: Al # 53
     coordinates: [  0.3521823200000000,  0.0149029800000000,  0.4247769800000000 ]
     mass: 26.981539
   - symbol: Al # 54
     coordinates: [  0.0149029800000000,  0.6627206500000000,  0.9247769800000000 ]
     mass: 26.981539
   - symbol: Al # 55
     coordinates: [  0.3372793500000000,  0.3521823200000000,  0.9247769800000000 ]
     mass: 26.981539
   - symbol: Al # 56
     coordinates: [  0.6627206500000000,  0.6478176800000000,  0.4247769800000000 ]
     mass: 26.981539
   - symbol: Al # 57
     coordinates: [  0.9850970200000000,  0.3372793500000000,  0.4247769800000000 ]
     mass: 26.981539
   - symbol: Al # 58
     coordinates: [  0.6478176800000000,  0.9850970200000000,  0.9247769800000000 ]
     mass: 26.981539
   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
   - 57
   - 58

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