Materials id 17031 / KAlP2O7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17031-20180417.tar.lzma <./mp-17031-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17031/ <https://www.materialsproject.org/materials/mp-17031/>`_

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

.. image:: mp-17031-band.png

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

.. image:: mp-17031-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17031-tprops.png

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

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

::

   lattice:
   - [     7.3676797699999996,     0.0000000000000000,     0.0054845700000000 ] # a
   - [     0.0000000000000000,     9.6925370500000003,     0.0000000000000000 ] # b
   - [    -2.3680787500000000,     0.0000000000000000,     7.7433308500000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5559303700000000,  0.7165122000000000,  0.2542400600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4440696300000000,  0.2165122000000000,  0.2457599400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4440696300000000,  0.2834878000000000,  0.7457599400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5559303700000000,  0.7834878000000000,  0.7542400600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0191878200000000,  0.0028796000000000,  0.2766866800000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9808121800000000,  0.5028796000000000,  0.2233133200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9808121800000000,  0.9971204000000000,  0.7233133200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.0191878200000000,  0.4971204000000000,  0.7766866800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6788594700000000,  0.8953839300000001,  0.4962029900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3211405300000000,  0.3953839300000000,  0.0037970100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3211405300000000,  0.1046160700000000,  0.5037970100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6788594700000000,  0.6046160699999999,  0.9962029900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8509478600000000,  0.9089276800000000,  0.9782923700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1490521400000000,  0.4089276800000000,  0.5217076300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1490521400000000,  0.0910723200000000,  0.0217076300000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8509478600000000,  0.5910723200000000,  0.4782923700000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6716641800000001,  0.9525340900000000,  0.1936523400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3283358200000000,  0.4525340900000000,  0.3063476600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3283358200000000,  0.0474659100000000,  0.8063476600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6716641800000001,  0.5474659100000000,  0.6936523400000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.9136670700000000,  0.7407750600000000,  0.7450750700000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.0863329300000000,  0.2407750600000000,  0.7549249300000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0863329300000000,  0.2592249400000000,  0.2549249300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.9136670700000000,  0.7592249400000000,  0.2450750700000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.3645519800000000,  0.5718436600000000,  0.7632058900000001 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.6354480200000000,  0.0718436600000000,  0.7367941099999999 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.6354480200000000,  0.4281563400000000,  0.2367941100000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.3645519800000000,  0.9281563400000000,  0.2632058900000000 ]
     mass: 15.999400
   - symbol: Al # 29
     coordinates: [  0.7622994800000000,  0.9001790300000000,  0.7395821600000000 ]
     mass: 26.981539
   - symbol: Al # 30
     coordinates: [  0.2377005200000000,  0.4001790300000000,  0.7604178400000000 ]
     mass: 26.981539
   - symbol: Al # 31
     coordinates: [  0.2377005200000000,  0.0998209700000000,  0.2604178400000000 ]
     mass: 26.981539
   - symbol: Al # 32
     coordinates: [  0.7622994800000000,  0.5998209700000000,  0.2395821600000000 ]
     mass: 26.981539
   - symbol: P  # 33
     coordinates: [  0.8717471500000000,  0.5962671800000000,  0.6677027100000000 ]
     mass: 30.973762
   - symbol: P  # 34
     coordinates: [  0.1282528500000000,  0.0962671800000000,  0.8322972900000000 ]
     mass: 30.973762
   - symbol: P  # 35
     coordinates: [  0.1282528500000000,  0.4037328200000000,  0.3322972900000000 ]
     mass: 30.973762
   - symbol: P  # 36
     coordinates: [  0.8717471500000000,  0.9037328200000000,  0.1677027100000000 ]
     mass: 30.973762
   - symbol: P  # 37
     coordinates: [  0.5639273900000000,  0.8676793000000000,  0.3111397900000000 ]
     mass: 30.973762
   - symbol: P  # 38
     coordinates: [  0.4360726100000000,  0.3676793000000000,  0.1888602100000000 ]
     mass: 30.973762
   - symbol: P  # 39
     coordinates: [  0.4360726100000000,  0.1323207000000000,  0.6888602100000000 ]
     mass: 30.973762
   - symbol: P  # 40
     coordinates: [  0.5639273900000000,  0.6323207000000000,  0.8111397900000000 ]
     mass: 30.973762
   - symbol: K  # 41
     coordinates: [  0.8206187900000000,  0.1811997000000000,  0.4433622100000000 ]
     mass: 39.098300
   - symbol: K  # 42
     coordinates: [  0.1793812100000000,  0.6811997000000000,  0.0566377900000000 ]
     mass: 39.098300
   - symbol: K  # 43
     coordinates: [  0.1793812100000000,  0.8188003000000000,  0.5566377900000000 ]
     mass: 39.098300
   - symbol: K  # 44
     coordinates: [  0.8206187900000000,  0.3188003000000000,  0.9433622100000000 ]
     mass: 39.098300
   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

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