Materials id 6419 / CaSi2(BO4)2 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6419-20180417.tar.lzma <./mp-6419-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6419/ `_
Phonon band structure
----------------------
.. image:: mp-6419-band.png
Phonon DOS
-----------
.. image:: mp-6419-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6419-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.0477370500000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.7374857400000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.7726769600000001 ] # c
points:
- symbol: B # 1
coordinates: [ 0.2570432500000000, 0.5793561000000000, 0.4196216100000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.7570432499999999, 0.5793561000000000, 0.0803783900000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.2429567500000000, 0.0793561000000000, 0.9196216100000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.2570432500000000, 0.9206439000000000, 0.4196216100000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.7429567500000001, 0.4206439000000000, 0.5803783900000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.7429567500000001, 0.0793561000000000, 0.5803783900000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.7570432499999999, 0.9206439000000000, 0.0803783900000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.2429567500000000, 0.4206439000000000, 0.9196216100000000 ]
mass: 10.811000
- symbol: O # 9
coordinates: [ 0.3186919900000000, 0.2500000000000000, 0.9303619200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1813080100000000, 0.7500000000000000, 0.4303619200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8186919900000000, 0.2500000000000000, 0.5696380800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6813080100000000, 0.7500000000000000, 0.0696380800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9842716800000000, 0.2500000000000000, 0.1622516600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0157283200000000, 0.7500000000000000, 0.8377483400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4842716800000000, 0.2500000000000000, 0.3377483400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5157283200000000, 0.7500000000000000, 0.6622516600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8970518900000000, 0.9200100800000000, 0.1873756200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1029481100000000, 0.4200100800000000, 0.8126243800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3970518900000000, 0.5799899200000000, 0.3126243800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6029481100000000, 0.0799899200000000, 0.6873756200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1928041400000000, 0.0014695000000000, 0.0673221500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8071958600000000, 0.5014695000000000, 0.9326778500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6928041400000000, 0.4985305000000000, 0.4326778500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3071958600000000, 0.9985305000000000, 0.5673221500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8071958600000000, 0.9985305000000000, 0.9326778500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1928041400000000, 0.4985305000000000, 0.0673221500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3071958600000000, 0.5014695000000000, 0.5673221500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6928041400000000, 0.0014695000000000, 0.4326778500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1248979200000000, 0.0428187000000000, 0.3661042200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8751020800000000, 0.5428187000000000, 0.6338957800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6248979200000000, 0.4571813000000000, 0.1338957800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3751020800000000, 0.9571813000000000, 0.8661042200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8751020800000000, 0.9571813000000000, 0.6338957800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1248979200000000, 0.4571813000000000, 0.3661042200000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3751020800000000, 0.5428187000000000, 0.8661042200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6248979200000000, 0.0428187000000000, 0.1338957800000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3970518900000000, 0.9200100800000000, 0.3126243800000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6029481100000000, 0.4200100800000000, 0.6873756200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.8970518900000000, 0.5799899200000000, 0.1873756200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1029481100000000, 0.0799899200000000, 0.8126243800000000 ]
mass: 15.999400
- symbol: Si # 41
coordinates: [ 0.5519420600000000, 0.0549215200000000, 0.3077421400000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.4480579400000000, 0.5549215199999999, 0.6922578600000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.0519420600000000, 0.4450784800000000, 0.1922578600000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.9480579400000000, 0.9450784800000001, 0.8077421400000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.4480579400000000, 0.9450784800000001, 0.6922578600000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.5519420600000000, 0.4450784800000000, 0.3077421400000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.9480579400000000, 0.5549215199999999, 0.8077421400000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.0519420600000000, 0.0549215200000000, 0.1922578600000000 ]
mass: 28.085500
- symbol: Ca # 49
coordinates: [ 0.1149155600000000, 0.2500000000000000, 0.5764266300000001 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.8850844400000000, 0.7500000000000000, 0.4235733700000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.6149155600000000, 0.2500000000000000, 0.9235733699999999 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.3850844400000000, 0.7500000000000000, 0.0764266300000000 ]
mass: 40.078000
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
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
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