Materials id 13252 / SnB4O7 / Pmn2_1 (31)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pmn2_1 (31) / P 2ac -2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-13252-20180417.tar.lzma <./mp-13252-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13252/ `_
Phonon band structure
----------------------
.. image:: mp-13252-band.png
Phonon DOS
-----------
.. image:: mp-13252-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-13252-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 10.8656070499999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 4.4461369099999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.2316342599999999 ] # c
points:
- symbol: B # 1
coordinates: [ 0.1222741600000000, 0.6727233500000001, 0.5555485000000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.7510637600000000, 0.8242840100000000, 0.0283909400000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.7489362400000000, 0.1757159900000000, 0.5283909400000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.3777258400000000, 0.3272766500000000, 0.0555485000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.6222741600000000, 0.3272766500000000, 0.0555485000000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.8777258400000000, 0.6727233500000001, 0.5555485000000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.2489362400000000, 0.8242840100000000, 0.0283909400000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.2510637600000000, 0.1757159900000000, 0.5283909400000000 ]
mass: 10.811000
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.2311749200000000, 0.9458164999999999 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0000000000000000, 0.7688250800000000, 0.4458165000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2193323500000000, 0.8703796700000000, 0.3825331700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2806676500000000, 0.1296203300000000, 0.8825331700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7193323500000000, 0.1296203300000000, 0.8825331700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7806676500000000, 0.8703796700000000, 0.3825331700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1428959500000000, 0.3584601400000000, 0.4772894100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3571040500000000, 0.6415398600000000, 0.9772894100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6428959500000000, 0.6415398600000000, 0.9772894100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8571040500000000, 0.3584601400000000, 0.4772894100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1367940600000000, 0.7294551300000000, 0.8882671300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3632059400000000, 0.2705448700000000, 0.3882671300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6367940600000001, 0.2705448700000000, 0.3882671300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8632059399999999, 0.7294551300000000, 0.8882671300000000 ]
mass: 15.999400
- symbol: Sn # 23
coordinates: [ 0.5000000000000000, 0.8304979100000000, 0.5968852000000000 ]
mass: 118.710000
- symbol: Sn # 24
coordinates: [ 0.0000000000000000, 0.1695020900000000, 0.0968852000000000 ]
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
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