Materials id 6446 / Ba3La2(BO3)4 / 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-6446-20180417.tar.lzma <./mp-6446-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6446/ `_
Phonon band structure
----------------------
.. image:: mp-6446-band.png
Phonon DOS
-----------
.. image:: mp-6446-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6446-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.7479430799999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.7143118299999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9845821800000003 ] # c
points:
- symbol: B # 1
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mass: 10.811000
- symbol: B # 2
coordinates: [ 0.4808969600000000, 0.7500000000000000, 0.8904635000000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.9808969600000000, 0.7500000000000000, 0.6095365000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.0191030400000000, 0.2500000000000000, 0.3904635000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.5191030400000000, 0.2500000000000000, 0.1095365000000000 ]
mass: 10.811000
- symbol: B # 6
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mass: 10.811000
- symbol: B # 7
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- symbol: B # 8
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- symbol: B # 9
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- symbol: B # 10
coordinates: [ 0.8196590800000000, 0.9643460000000000, 0.9533386000000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.3196590800000000, 0.5356540000000000, 0.5466614000000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.6803409200000000, 0.0356540000000000, 0.4533386000000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.1803409200000000, 0.4643460000000000, 0.0466614000000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.1803409200000000, 0.0356540000000000, 0.0466614000000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.6803409200000000, 0.4643460000000000, 0.4533386000000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.3196590800000000, 0.9643460000000000, 0.5466614000000000 ]
mass: 10.811000
- symbol: O # 17
coordinates: [ 0.6079763900000000, 0.4663114000000000, 0.3122430000000000 ]
mass: 15.999400
- symbol: O # 18
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mass: 15.999400
- symbol: O # 19
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- symbol: O # 20
coordinates: [ 0.3271859900000000, 0.9899271700000000, 0.0190667500000000 ]
mass: 15.999400
- symbol: O # 21
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mass: 15.999400
- symbol: O # 22
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mass: 15.999400
- symbol: O # 23
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mass: 15.999400
- symbol: O # 24
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- symbol: O # 27
coordinates: [ 0.8781938400000000, 0.5849077200000000, 0.0659785400000000 ]
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- symbol: O # 28
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- symbol: O # 31
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- symbol: O # 32
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- symbol: O # 36
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- symbol: O # 37
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- symbol: O # 38
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- symbol: O # 39
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- symbol: O # 40
coordinates: [ 0.0292590200000000, 0.6772157000000000, 0.5442475800000000 ]
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- symbol: O # 44
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- symbol: O # 48
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- symbol: O # 49
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coordinates: [ 0.3920236100000000, 0.5336886000000000, 0.6877570000000000 ]
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- symbol: O # 52
coordinates: [ 0.8920236100000000, 0.9663114000000000, 0.8122430000000000 ]
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- symbol: O # 53
coordinates: [ 0.7416493900000000, 0.1770283700000000, 0.7904846400000000 ]
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- symbol: O # 54
coordinates: [ 0.2416493900000000, 0.3229716300000000, 0.7095153600000000 ]
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- symbol: O # 55
coordinates: [ 0.7583506100000000, 0.8229716300000000, 0.2904846400000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.2583506100000000, 0.6770283700000000, 0.2095153600000000 ]
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- symbol: O # 57
coordinates: [ 0.2583506100000000, 0.8229716300000000, 0.2095153600000000 ]
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coordinates: [ 0.2416493900000000, 0.1770283700000000, 0.7095153600000000 ]
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- symbol: O # 60
coordinates: [ 0.7416493900000000, 0.3229716300000000, 0.7904846400000000 ]
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- symbol: O # 61
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- symbol: O # 62
coordinates: [ 0.1728140100000000, 0.4899271700000000, 0.5190667500000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.8271859900000000, 0.9899271700000000, 0.4809332500000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.3271859900000000, 0.5100728300000000, 0.0190667500000000 ]
mass: 15.999400
- symbol: Ba # 65
coordinates: [ 0.3283774700000000, 0.7500000000000000, 0.4659941900000000 ]
mass: 137.327000
- symbol: Ba # 66
coordinates: [ 0.8283774699999999, 0.7500000000000000, 0.0340058100000000 ]
mass: 137.327000
- symbol: Ba # 67
coordinates: [ 0.1716225300000000, 0.2500000000000000, 0.9659941900000000 ]
mass: 137.327000
- symbol: Ba # 68
coordinates: [ 0.6716225300000001, 0.2500000000000000, 0.5340058100000000 ]
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- symbol: Ba # 69
coordinates: [ 0.6758030400000000, 0.8754666800000001, 0.6594236600000000 ]
mass: 137.327000
- symbol: Ba # 70
coordinates: [ 0.1758030400000000, 0.6245333199999999, 0.8405763400000000 ]
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- symbol: Ba # 71
coordinates: [ 0.8241969600000000, 0.1245333200000000, 0.1594236600000000 ]
mass: 137.327000
- symbol: Ba # 72
coordinates: [ 0.3241969600000000, 0.3754666800000000, 0.3405763400000000 ]
mass: 137.327000
- symbol: Ba # 73
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- symbol: Ba # 74
coordinates: [ 0.8241969600000000, 0.3754666800000000, 0.1594236600000000 ]
mass: 137.327000
- symbol: Ba # 75
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mass: 137.327000
- symbol: Ba # 76
coordinates: [ 0.1758030400000000, 0.8754666800000001, 0.8405763400000000 ]
mass: 137.327000
- symbol: La # 77
coordinates: [ 0.9682622300000000, 0.4150963600000000, 0.6706036100000000 ]
mass: 138.905470
- symbol: La # 78
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- symbol: La # 79
coordinates: [ 0.5317377700000000, 0.5849036399999999, 0.1706036100000000 ]
mass: 138.905470
- symbol: La # 80
coordinates: [ 0.0317377700000000, 0.9150963600000001, 0.3293963900000000 ]
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- symbol: La # 81
coordinates: [ 0.0317377700000000, 0.5849036399999999, 0.3293963900000000 ]
mass: 138.905470
- symbol: La # 82
coordinates: [ 0.5317377700000000, 0.9150963600000001, 0.1706036100000000 ]
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- symbol: La # 83
coordinates: [ 0.4682622300000000, 0.4150963600000000, 0.8293963900000000 ]
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- symbol: La # 84
coordinates: [ 0.9682622300000000, 0.0849036400000000, 0.6706036100000000 ]
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
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
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