Materials id 5152 / La2SiO5 / 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-5152-20180417.tar.lzma <./mp-5152-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5152/ `_
Phonon band structure
----------------------
.. image:: mp-5152-band.png
Phonon DOS
-----------
.. image:: mp-5152-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5152-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.2625485699999999, 0.0000000000000000, 0.0168205500000000 ] # a
- [ 0.0000000000000000, 7.5339121799999997, 0.0000000000000000 ] # b
- [ -2.2532131000000000, 0.0000000000000000, 6.5960709499999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1120491800000000, 0.1260874700000000, 0.4530556200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8879508200000000, 0.6260874700000000, 0.0469443800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8879508200000000, 0.8739125300000000, 0.5469443800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1120491800000000, 0.3739125300000000, 0.9530556200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4102217800000000, 0.7563505000000000, 0.0536665500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5897782200000000, 0.2563505000000000, 0.4463334500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5897782200000000, 0.2436495000000000, 0.9463334500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4102217800000000, 0.7436495000000000, 0.5536665500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1185530300000000, 0.8677834300000000, 0.9934152900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8814469700000001, 0.3677834300000000, 0.5065847100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8814469700000001, 0.1322165700000000, 0.0065847100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1185530300000000, 0.6322165700000000, 0.4934152900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2911470600000000, 0.4251587700000000, 0.3663047700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7088529400000000, 0.9251587700000000, 0.1336952300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7088529400000000, 0.5748412300000000, 0.6336952300000001 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2911470600000000, 0.0748412300000000, 0.8663047699999999 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3665799000000000, 0.4616918300000000, 0.7539631200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6334201000000000, 0.9616918300000000, 0.7460368800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6334201000000000, 0.5383081700000000, 0.2460368800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3665799000000000, 0.0383081700000000, 0.2539631200000000 ]
mass: 15.999400
- symbol: Si # 21
coordinates: [ 0.2989190900000000, 0.9238351299999999, 0.0425492800000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.7010809099999999, 0.4238351300000000, 0.4574507200000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.7010809099999999, 0.0761648700000000, 0.9574507200000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.2989190900000000, 0.5761648700000001, 0.5425492800000000 ]
mass: 28.085500
- symbol: La # 25
coordinates: [ 0.9878323200000000, 0.8748742000000000, 0.2664856400000000 ]
mass: 138.905470
- symbol: La # 26
coordinates: [ 0.0121676800000000, 0.3748742000000000, 0.2335143600000000 ]
mass: 138.905470
- symbol: La # 27
coordinates: [ 0.0121676800000000, 0.1251258000000000, 0.7335143600000000 ]
mass: 138.905470
- symbol: La # 28
coordinates: [ 0.9878323200000000, 0.6251258000000000, 0.7664856400000000 ]
mass: 138.905470
- symbol: La # 29
coordinates: [ 0.3891385000000000, 0.3435559700000000, 0.0941522600000000 ]
mass: 138.905470
- symbol: La # 30
coordinates: [ 0.6108614999999999, 0.8435559700000000, 0.4058477400000000 ]
mass: 138.905470
- symbol: La # 31
coordinates: [ 0.6108614999999999, 0.6564440300000000, 0.9058477400000000 ]
mass: 138.905470
- symbol: La # 32
coordinates: [ 0.3891385000000000, 0.1564440300000000, 0.5941522600000000 ]
mass: 138.905470
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
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