Materials id 2254 / Al2O3 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-2254-20180417.tar.lzma <./mp-2254-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-2254/ <https://www.materialsproject.org/materials/mp-2254/>`_

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

.. image:: mp-2254-band.png

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

.. image:: mp-2254-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-2254-tprops.png

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

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

::

   lattice:
   - [     4.8529601700000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.3301671600000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.9526065700000004 ] # c
   points:
   - symbol: Al # 1
     coordinates: [  0.6782885200000000,  0.6517179600000000,  0.2067500100000000 ]
     mass: 26.981539
   - symbol: Al # 2
     coordinates: [  0.8217114800000000,  0.1517179600000000,  0.7067500100000000 ]
     mass: 26.981539
   - symbol: Al # 3
     coordinates: [  0.6836921900000000,  0.3398229900000000,  0.0160373500000000 ]
     mass: 26.981539
   - symbol: Al # 4
     coordinates: [  0.8163078100000000,  0.8398229900000000,  0.5160373500000000 ]
     mass: 26.981539
   - symbol: Al # 5
     coordinates: [  0.3163078100000000,  0.6601770100000000,  0.5160373500000000 ]
     mass: 26.981539
   - symbol: Al # 6
     coordinates: [  0.1733722800000000,  0.5301884500000000,  0.0063519700000000 ]
     mass: 26.981539
   - symbol: Al # 7
     coordinates: [  0.6863438300000000,  0.6541578100000000,  0.7941953400000000 ]
     mass: 26.981539
   - symbol: Al # 8
     coordinates: [  0.1863438300000000,  0.8458421900000000,  0.7941953400000000 ]
     mass: 26.981539
   - symbol: Al # 9
     coordinates: [  0.3136561700000000,  0.3458421900000000,  0.2941953400000000 ]
     mass: 26.981539
   - symbol: Al # 10
     coordinates: [  0.8266277200000000,  0.4698115500000000,  0.5063519700000000 ]
     mass: 26.981539
   - symbol: Al # 11
     coordinates: [  0.6733722800000000,  0.9698115500000000,  0.0063519700000000 ]
     mass: 26.981539
   - symbol: Al # 12
     coordinates: [  0.1782885200000000,  0.8482820400000000,  0.2067500100000000 ]
     mass: 26.981539
   - symbol: Al # 13
     coordinates: [  0.3217114800000000,  0.3482820400000000,  0.7067500100000000 ]
     mass: 26.981539
   - symbol: Al # 14
     coordinates: [  0.8136561700000000,  0.1541578100000000,  0.2941953400000000 ]
     mass: 26.981539
   - symbol: Al # 15
     coordinates: [  0.3266277200000000,  0.0301884500000000,  0.5063519700000000 ]
     mass: 26.981539
   - symbol: Al # 16
     coordinates: [  0.1836921900000000,  0.1601770100000000,  0.0160373500000000 ]
     mass: 26.981539
   - symbol: O  # 17
     coordinates: [  0.9779764600000000,  0.0125639200000000,  0.1416401100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3428897500000000,  0.3388671700000000,  0.9062143200000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0203604200000000,  0.3246889100000000,  0.1353806100000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.4795381100000000,  0.1683850300000000,  0.6474947000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8428897500000000,  0.1611328300000000,  0.9062143200000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3435156000000000,  0.6683404900000000,  0.8802845500000001 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.9796395800000000,  0.6753110900000000,  0.6353806100000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.1571102500000000,  0.8388671700000000,  0.4062143200000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.9795381100000000,  0.3316149700000000,  0.6474947000000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5203604200000000,  0.1753110900000000,  0.1353806100000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.5220235400000000,  0.5125639200000000,  0.6416401100000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.6571102500000000,  0.6611328300000000,  0.4062143200000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.6570251499999999,  0.0010053200000000,  0.4117510600000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.5204618900000000,  0.8316149700000000,  0.1474947000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.0204618900000000,  0.6683850300000000,  0.1474947000000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.0220235400000000,  0.9874360800000000,  0.6416401100000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.1570251500000000,  0.4989946800000000,  0.4117510600000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.1564844000000000,  0.1683404900000000,  0.3802845500000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.4796395800000000,  0.8246889100000000,  0.6353806100000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.6564844000000000,  0.3316595100000000,  0.3802845500000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.4779764600000000,  0.4874360800000000,  0.1416401100000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.8429748500000001,  0.5010053200000000,  0.9117510599999999 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.3429748500000000,  0.9989946800000000,  0.9117510599999999 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.8435156000000000,  0.8316595100000000,  0.8802845500000001 ]
     mass: 15.999400
   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

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