Materials id 17633 / Er2SiSeO4 / Pbcm (57)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pbcm (57) / -P 2c 2b
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17633-20180417.tar.lzma <./mp-17633-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17633/ `_
Phonon band structure
----------------------
.. image:: mp-17633-band.png
Phonon DOS
-----------
.. image:: mp-17633-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17633-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.9256968600000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.8291529400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.6241622600000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2782407000000000, 0.4341807900000000, 0.0330178500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2782407000000000, 0.0658192100000000, 0.9669821500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7217593000000000, 0.9341807900000000, 0.4669821500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7217593000000000, 0.5658192100000000, 0.5330178500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7217593000000000, 0.5658192100000000, 0.9669821500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7217593000000000, 0.9341807900000000, 0.0330178500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2782407000000000, 0.0658192100000000, 0.5330178500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2782407000000000, 0.4341807900000000, 0.4669821500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0585627400000000, 0.7427736700000001, 0.1223715000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0585627400000000, 0.7427736700000001, 0.3776285000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9414372600000001, 0.2427736700000000, 0.3776285000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9414372600000001, 0.2572263300000000, 0.6223715000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9414372600000001, 0.2572263300000000, 0.8776285000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9414372600000001, 0.2427736700000000, 0.1223715000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0585627400000000, 0.7572263299999999, 0.6223715000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0585627400000000, 0.7572263299999999, 0.8776285000000000 ]
mass: 15.999400
- symbol: Si # 17
coordinates: [ 0.1119151300000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.8880848700000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.8880848700000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.1119151300000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Se # 21
coordinates: [ 0.5797781100000000, 0.8744840699999999, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.5797781100000000, 0.6255159300000001, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.4202218900000000, 0.3744840700000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.4202218900000000, 0.1255159300000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Er # 25
coordinates: [ 0.6069324000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 167.259000
- symbol: Er # 26
coordinates: [ 0.6069324000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 167.259000
- symbol: Er # 27
coordinates: [ 0.3930676000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 167.259000
- symbol: Er # 28
coordinates: [ 0.3930676000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 167.259000
- symbol: Er # 29
coordinates: [ 0.8676114400000000, 0.5267731600000000, 0.7500000000000000 ]
mass: 167.259000
- symbol: Er # 30
coordinates: [ 0.8676114400000000, 0.9732268400000000, 0.2500000000000000 ]
mass: 167.259000
- symbol: Er # 31
coordinates: [ 0.1323885600000000, 0.0267731600000000, 0.7500000000000000 ]
mass: 167.259000
- symbol: Er # 32
coordinates: [ 0.1323885600000000, 0.4732268400000000, 0.2500000000000000 ]
mass: 167.259000
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