Materials id 23774 / K2LiAlH6 / R-3m (166)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-23774-20180417.tar.lzma <./mp-23774-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23774/ <https://www.materialsproject.org/materials/mp-23774/>`_

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

.. image:: mp-23774-band.png

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

.. image:: mp-23774-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23774-tprops.png

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

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

::

   lattice:
   - [     5.5572838200000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.7786419000000002,     4.8127489600000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    27.0838577200000010 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.1522270600000000,  0.3044541200000000,  0.0375399900000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.1522270600000000,  0.8477729400000000,  0.0375399900000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.6955458799999999,  0.8477729400000000,  0.0375399900000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.9711207900000000,  0.4855603900000000,  0.2957933400000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.5144396100000000,  0.0288792100000000,  0.2957933400000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.5144396100000000,  0.4855603900000000,  0.2957933400000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.1878691800000000,  0.3757383600000000,  0.2063478900000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.1878691800000000,  0.8121308200000000,  0.2063478900000000 ]
     mass: 1.007940
   - symbol: H  # 9
     coordinates: [  0.4787974800000000,  0.5212025200000000,  0.1269854400000000 ]
     mass: 1.007940
   - symbol: H  # 10
     coordinates: [  0.4787974800000000,  0.9575949700000000,  0.1269854400000000 ]
     mass: 1.007940
   - symbol: H  # 11
     coordinates: [  0.0424050300000000,  0.5212025200000000,  0.1269854400000000 ]
     mass: 1.007940
   - symbol: H  # 12
     coordinates: [  0.6242616400000000,  0.8121308200000000,  0.2063478900000000 ]
     mass: 1.007940
   - symbol: H  # 13
     coordinates: [  0.8188937300000000,  0.6377874500000000,  0.3708733300000000 ]
     mass: 1.007940
   - symbol: H  # 14
     coordinates: [  0.8188937300000000,  0.1811062700000000,  0.3708733300000000 ]
     mass: 1.007940
   - symbol: H  # 15
     coordinates: [  0.3622125500000000,  0.1811062700000000,  0.3708733300000000 ]
     mass: 1.007940
   - symbol: H  # 16
     coordinates: [  0.6377874500000000,  0.8188937300000000,  0.6291266700000000 ]
     mass: 1.007940
   - symbol: H  # 17
     coordinates: [  0.1811062700000000,  0.3622125500000000,  0.6291266700000000 ]
     mass: 1.007940
   - symbol: H  # 18
     coordinates: [  0.1811062700000000,  0.8188937300000000,  0.6291266700000000 ]
     mass: 1.007940
   - symbol: H  # 19
     coordinates: [  0.8545358500000000,  0.7090717000000000,  0.5396812300000000 ]
     mass: 1.007940
   - symbol: H  # 20
     coordinates: [  0.8545358500000000,  0.1454641500000000,  0.5396812300000000 ]
     mass: 1.007940
   - symbol: H  # 21
     coordinates: [  0.1454641500000000,  0.8545358500000000,  0.4603187700000000 ]
     mass: 1.007940
   - symbol: H  # 22
     coordinates: [  0.1454641500000000,  0.2909283000000000,  0.4603187700000000 ]
     mass: 1.007940
   - symbol: H  # 23
     coordinates: [  0.7090717000000000,  0.8545358500000000,  0.4603187700000000 ]
     mass: 1.007940
   - symbol: H  # 24
     coordinates: [  0.2909283000000000,  0.1454641500000000,  0.5396812300000000 ]
     mass: 1.007940
   - symbol: H  # 25
     coordinates: [  0.4855603900000000,  0.9711207900000000,  0.7042066600000000 ]
     mass: 1.007940
   - symbol: H  # 26
     coordinates: [  0.4855603900000000,  0.5144396100000000,  0.7042066600000000 ]
     mass: 1.007940
   - symbol: H  # 27
     coordinates: [  0.0288792100000000,  0.5144396100000000,  0.7042066600000000 ]
     mass: 1.007940
   - symbol: H  # 28
     coordinates: [  0.3044541200000000,  0.1522270600000000,  0.9624600100000000 ]
     mass: 1.007940
   - symbol: H  # 29
     coordinates: [  0.8477729400000000,  0.6955458799999999,  0.9624600100000000 ]
     mass: 1.007940
   - symbol: H  # 30
     coordinates: [  0.8477729400000000,  0.1522270600000000,  0.9624600100000000 ]
     mass: 1.007940
   - symbol: H  # 31
     coordinates: [  0.5212025200000000,  0.0424050300000000,  0.8730145600000000 ]
     mass: 1.007940
   - symbol: H  # 32
     coordinates: [  0.5212025200000000,  0.4787974800000000,  0.8730145600000000 ]
     mass: 1.007940
   - symbol: H  # 33
     coordinates: [  0.8121308200000000,  0.1878691800000000,  0.7936521100000000 ]
     mass: 1.007940
   - symbol: H  # 34
     coordinates: [  0.8121308200000000,  0.6242616400000000,  0.7936521100000000 ]
     mass: 1.007940
   - symbol: H  # 35
     coordinates: [  0.3757383600000000,  0.1878691800000000,  0.7936521100000000 ]
     mass: 1.007940
   - symbol: H  # 36
     coordinates: [  0.9575949700000000,  0.4787974800000000,  0.8730145600000000 ]
     mass: 1.007940
   - symbol: Li # 37
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0744185400000000 ]
     mass: 6.941000
   - symbol: Li # 38
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2589147900000000 ]
     mass: 6.941000
   - symbol: Li # 39
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4077518700000000 ]
     mass: 6.941000
   - symbol: Li # 40
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5922481300000000 ]
     mass: 6.941000
   - symbol: Li # 41
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7410852100000000 ]
     mass: 6.941000
   - symbol: Li # 42
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9255814600000000 ]
     mass: 6.941000
   - symbol: Al # 43
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 44
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 26.981539
   - symbol: Al # 45
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 26.981539
   - symbol: Al # 46
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 26.981539
   - symbol: Al # 47
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 26.981539
   - symbol: Al # 48
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 26.981539
   - symbol: K  # 49
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1269214200000000 ]
     mass: 39.098300
   - symbol: K  # 50
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2064119200000000 ]
     mass: 39.098300
   - symbol: K  # 51
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2867608300000000 ]
     mass: 39.098300
   - symbol: K  # 52
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0465725100000000 ]
     mass: 39.098300
   - symbol: K  # 53
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4602547500000000 ]
     mass: 39.098300
   - symbol: K  # 54
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5397452500000000 ]
     mass: 39.098300
   - symbol: K  # 55
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6200941599999999 ]
     mass: 39.098300
   - symbol: K  # 56
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3799058400000000 ]
     mass: 39.098300
   - symbol: K  # 57
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7935880800000000 ]
     mass: 39.098300
   - symbol: K  # 58
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8730785800000000 ]
     mass: 39.098300
   - symbol: K  # 59
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9534274900000000 ]
     mass: 39.098300
   - symbol: K  # 60
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7132391700000000 ]
     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
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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