Materials id 6388 / Ca4SmB3O10 / Cm (8)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Cm (8) / C -2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6388-20180417.tar.lzma <./mp-6388-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6388/ `_
Phonon band structure
----------------------
.. image:: mp-6388-band.png
Phonon DOS
-----------
.. image:: mp-6388-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6388-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.0613127000000002, 0.0000000000000000, 0.0065013300000000 ] # a
- [ 0.0000000000000000, 15.9240615000000005, 0.0000000000000000 ] # b
- [ -0.6962918600000000, 0.0000000000000000, 3.4831566100000000 ] # c
points:
- symbol: B # 1
coordinates: [ 0.0475481000000000, 0.8056174200000000, 0.9142631600000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.5475481000000000, 0.6943825800000000, 0.9142631600000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.6231193600000000, 0.0000000000000000, 0.2971585200000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.5475481000000000, 0.3056174200000000, 0.9142631600000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.0475481000000000, 0.1943825800000000, 0.9142631600000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.1231193600000000, 0.5000000000000000, 0.2971585200000000 ]
mass: 10.811000
- symbol: O # 7
coordinates: [ 0.7981804200000000, 0.0000000000000000, 0.3962387700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0365519300000000, 0.5754194200000000, 0.2477656000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1767430500000000, 0.0000000000000000, 0.5806430000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9074004200000000, 0.8567878100000000, 0.9149102900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4074004200000000, 0.6432121900000000, 0.9149102900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5311039800000000, 0.7696110000000000, 0.7181311300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0311039800000000, 0.7303890000000000, 0.7181311300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7050932300000000, 0.6706597300000000, 0.1143969100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2050932300000000, 0.8293402700000000, 0.1143969100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5365519300000000, 0.9245805800000000, 0.2477656000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2981804200000000, 0.5000000000000000, 0.3962387700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5365519300000000, 0.0754194200000000, 0.2477656000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6767430500000000, 0.5000000000000000, 0.5806430000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4074004200000000, 0.3567878100000000, 0.9149102900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9074004200000000, 0.1432121900000000, 0.9149102900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0311039800000000, 0.2696110000000000, 0.7181311300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5311039800000000, 0.2303890000000000, 0.7181311300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2050932300000000, 0.1706597300000000, 0.1143969100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7050932300000000, 0.3293402700000000, 0.1143969100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0365519300000000, 0.4245805800000000, 0.2477656000000000 ]
mass: 15.999400
- symbol: Ca # 27
coordinates: [ 0.2336426800000000, 0.6823465399999999, 0.3387767300000000 ]
mass: 40.078000
- symbol: Ca # 28
coordinates: [ 0.7336426800000000, 0.8176534600000001, 0.3387767300000000 ]
mass: 40.078000
- symbol: Ca # 29
coordinates: [ 0.3581888300000000, 0.8871474499999999, 0.6704417300000000 ]
mass: 40.078000
- symbol: Ca # 30
coordinates: [ 0.8581888300000000, 0.6128525500000001, 0.6704417300000000 ]
mass: 40.078000
- symbol: Ca # 31
coordinates: [ 0.7336426800000000, 0.1823465400000000, 0.3387767300000000 ]
mass: 40.078000
- symbol: Ca # 32
coordinates: [ 0.2336426800000000, 0.3176534600000000, 0.3387767300000000 ]
mass: 40.078000
- symbol: Ca # 33
coordinates: [ 0.8581888300000000, 0.3871474500000000, 0.6704417300000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.3581888300000000, 0.1128525500000000, 0.6704417300000000 ]
mass: 40.078000
- symbol: Sm # 35
coordinates: [ 0.0007988200000000, 0.0000000000000000, 0.0005086000000000 ]
mass: 150.360000
- symbol: Sm # 36
coordinates: [ 0.5007988200000000, 0.5000000000000000, 0.0005086000000000 ]
mass: 150.360000
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