Materials id 6280 / Al2Si(O2F)2 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6280-20180417.tar.lzma <./mp-6280-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6280/ `_
Phonon band structure
----------------------
.. image:: mp-6280-band.png
Phonon DOS
-----------
.. image:: mp-6280-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6280-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.8232054000000009, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.4214252199999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.6670571599999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2447222500000000, 0.2500000000000000, 0.4580336600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9892290400000000, 0.5918561100000000, 0.7898363300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4892290400000000, 0.9081438900000000, 0.7101636700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0107709600000000, 0.0918561100000000, 0.2101636700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2552777500000000, 0.7500000000000000, 0.9580336600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5107709600000000, 0.4081438900000000, 0.2898363300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7447222500000000, 0.2500000000000000, 0.0419663400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7552777500000000, 0.7500000000000000, 0.5419663400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4892290400000000, 0.5918561100000000, 0.7101636700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0107709600000000, 0.4081438900000000, 0.2101636700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5107709600000000, 0.0918561100000000, 0.2898363300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9892290400000000, 0.9081438900000000, 0.7898363300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5319219100000000, 0.7500000000000000, 0.2044745600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9680780900000000, 0.2500000000000000, 0.7044745600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4680780900000000, 0.2500000000000000, 0.7955254400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0319219100000000, 0.7500000000000000, 0.2955254400000000 ]
mass: 15.999400
- symbol: F # 17
coordinates: [ 0.7521592499999999, 0.9429743500000000, 0.0969719000000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.7478407500000001, 0.0570256500000000, 0.5969719000000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.7478407500000001, 0.4429743500000000, 0.5969719000000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.2521592500000000, 0.5570256500000000, 0.4030281000000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.2478407500000000, 0.0570256500000000, 0.9030281000000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.2521592500000000, 0.9429743500000000, 0.4030281000000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.7521592499999999, 0.5570256500000000, 0.0969719000000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.2478407500000000, 0.4429743500000000, 0.9030281000000000 ]
mass: 18.998403
- symbol: Al # 25
coordinates: [ 0.1305450300000000, 0.9169643300000000, 0.0966604800000000 ]
mass: 26.981539
- symbol: Al # 26
coordinates: [ 0.3694549700000000, 0.0830356700000000, 0.5966604800000000 ]
mass: 26.981539
- symbol: Al # 27
coordinates: [ 0.8694549700000000, 0.4169643300000000, 0.9033395200000000 ]
mass: 26.981539
- symbol: Al # 28
coordinates: [ 0.6305450300000000, 0.5830356700000000, 0.4033395200000000 ]
mass: 26.981539
- symbol: Al # 29
coordinates: [ 0.3694549700000000, 0.4169643300000000, 0.5966604800000000 ]
mass: 26.981539
- symbol: Al # 30
coordinates: [ 0.1305450300000000, 0.5830356700000000, 0.0966604800000000 ]
mass: 26.981539
- symbol: Al # 31
coordinates: [ 0.6305450300000000, 0.9169643300000000, 0.4033395200000000 ]
mass: 26.981539
- symbol: Al # 32
coordinates: [ 0.8694549700000000, 0.0830356700000000, 0.9033395200000000 ]
mass: 26.981539
- symbol: Si # 33
coordinates: [ 0.9400241000000000, 0.7500000000000000, 0.6026190300000001 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.5599759000000000, 0.2500000000000000, 0.1026190300000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.0599759000000000, 0.2500000000000000, 0.3973809700000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.4400241000000000, 0.7500000000000000, 0.8973809699999999 ]
mass: 28.085500
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
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license