Materials id 23452 / Sn3BrF5 / 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-23452-20180417.tar.lzma <./mp-23452-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23452/ `_
Phonon band structure
----------------------
.. image:: mp-23452-band.png
Phonon DOS
-----------
.. image:: mp-23452-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23452-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 4.1265237499999996, 0.0000000000000000, 0.0140292500000000 ] # a
- [ 0.0000000000000000, 12.5473651000000004, 0.0000000000000000 ] # b
- [ -4.1042969500000002, 0.0000000000000000, 12.5807094700000004 ] # c
points:
- symbol: F # 1
coordinates: [ 0.8545374999999999, 0.6587326500000000, 0.3416982300000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.1454625000000000, 0.1587326500000000, 0.1583017700000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.1454625000000000, 0.3412673500000000, 0.6583017700000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.8545374999999999, 0.8412673500000000, 0.8416982300000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.3767814700000000, 0.9862213500000000, 0.3792658500000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.6232185300000000, 0.4862213500000000, 0.1207341500000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.6232185300000000, 0.0137786500000000, 0.6207341500000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.3767814700000000, 0.5137786500000000, 0.8792658500000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.0567120000000000, 0.6189887100000000, 0.0157851200000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.9432880000000000, 0.1189887100000000, 0.4842148800000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.9432880000000000, 0.3810112900000000, 0.9842148800000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.0567120000000000, 0.8810112900000000, 0.5157851200000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.4106717100000000, 0.7755245300000000, 0.4033401200000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5893282900000000, 0.2755245300000000, 0.0966598800000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.5893282900000000, 0.2244754700000000, 0.5966598800000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.4106717100000000, 0.7244754700000000, 0.9033401200000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.2471356800000000, 0.9028531800000000, 0.7258406900000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.7528643200000000, 0.4028531800000000, 0.7741593100000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.7528643200000000, 0.0971468200000000, 0.2741593100000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.2471356800000000, 0.5971468200000000, 0.2258406900000000 ]
mass: 18.998403
- symbol: Br # 21
coordinates: [ 0.1258420200000000, 0.8796005600000000, 0.1202964600000000 ]
mass: 79.904000
- symbol: Br # 22
coordinates: [ 0.8741579800000000, 0.3796005600000000, 0.3797035400000000 ]
mass: 79.904000
- symbol: Br # 23
coordinates: [ 0.8741579800000000, 0.1203994400000000, 0.8797035400000000 ]
mass: 79.904000
- symbol: Br # 24
coordinates: [ 0.1258420200000000, 0.6203994400000000, 0.6202964600000000 ]
mass: 79.904000
- symbol: Sn # 25
coordinates: [ 0.9380937700000000, 0.8749922000000000, 0.3446698400000000 ]
mass: 118.710000
- symbol: Sn # 26
coordinates: [ 0.0619062300000000, 0.3749922000000000, 0.1553301600000000 ]
mass: 118.710000
- symbol: Sn # 27
coordinates: [ 0.0619062300000000, 0.1250078000000000, 0.6553301600000000 ]
mass: 118.710000
- symbol: Sn # 28
coordinates: [ 0.9380937700000000, 0.6250078000000000, 0.8446698400000000 ]
mass: 118.710000
- symbol: Sn # 29
coordinates: [ 0.5658638400000000, 0.6574098000000000, 0.1284683800000000 ]
mass: 118.710000
- symbol: Sn # 30
coordinates: [ 0.4341361600000000, 0.1574098000000000, 0.3715316200000000 ]
mass: 118.710000
- symbol: Sn # 31
coordinates: [ 0.4341361600000000, 0.3425902000000000, 0.8715316200000000 ]
mass: 118.710000
- symbol: Sn # 32
coordinates: [ 0.5658638400000000, 0.8425902000000000, 0.6284683800000000 ]
mass: 118.710000
- symbol: Sn # 33
coordinates: [ 0.4277240700000000, 0.5997771800000000, 0.4013094200000000 ]
mass: 118.710000
- symbol: Sn # 34
coordinates: [ 0.5722759300000000, 0.0997771800000000, 0.0986905800000000 ]
mass: 118.710000
- symbol: Sn # 35
coordinates: [ 0.5722759300000000, 0.4002228200000000, 0.5986905800000000 ]
mass: 118.710000
- symbol: Sn # 36
coordinates: [ 0.4277240700000000, 0.9002228200000000, 0.9013094200000000 ]
mass: 118.710000
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