Materials id 306 / B2O3 / P3_121 (152)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P3_121 (152) / P 31 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-306-20180417.tar.lzma <./mp-306-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-306/ `_
Phonon band structure
----------------------
.. image:: mp-306-band.png
Phonon DOS
-----------
.. image:: mp-306-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-306-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 4.3506203499999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.1753101799999999, 3.7677477399999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.3398147399999996 ] # c
points:
- symbol: B # 1
coordinates: [ 0.3977500900000000, 0.2339989200000000, 0.7253998800000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.7660010800000000, 0.1637511500000000, 0.0587332100000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.8362488500000000, 0.6022499100000001, 0.3920665500000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.1637511500000000, 0.7660010800000000, 0.9412667900000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.2339989200000000, 0.3977500900000000, 0.2746001200000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.6022499100000001, 0.8362488500000000, 0.6079334500000000 ]
mass: 10.811000
- symbol: O # 7
coordinates: [ 0.4487986400000000, 0.8510222500000000, 0.0399783600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4022236100000000, 0.5512013600000000, 0.7066450200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1489777500000000, 0.5977763900000000, 0.3733116900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1576126800000000, 0.0000000000000000, 0.8333333300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.1576126800000000, 0.1666666700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8423873200000001, 0.8423873200000001, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8510222500000000, 0.4487986400000000, 0.9600216400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5512013600000000, 0.4022236100000000, 0.2933549800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5977763900000000, 0.1489777500000000, 0.6266883100000000 ]
mass: 15.999400
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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