Materials id 5512 / Sr4Al14O25 / Pmma (51)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pmma (51) / -P 2a 2a
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-5512-20180417.tar.lzma <./mp-5512-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5512/ `_
Phonon band structure
----------------------
.. image:: mp-5512-band.png
Phonon DOS
-----------
.. image:: mp-5512-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5512-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 24.7455040500000010, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.5033362100000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.8916164899999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.1087615400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.8912384600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4568026900000000, 0.6629775200000000, 0.1506636300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0431973100000000, 0.3370224800000000, 0.1506636300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5431973100000000, 0.6629775200000000, 0.8493363700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9568026900000000, 0.3370224800000000, 0.8493363700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5431973100000000, 0.3370224800000000, 0.8493363700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9568026900000000, 0.6629775200000000, 0.8493363700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4568026900000000, 0.3370224800000000, 0.1506636300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0431973100000000, 0.6629775200000000, 0.1506636300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6649047200000000, 0.0000000000000000, 0.5774848200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8350952800000000, 0.0000000000000000, 0.5774848200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3350952800000000, 0.0000000000000000, 0.4225151800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1649047200000000, 0.0000000000000000, 0.4225151800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5495137200000000, 0.5000000000000000, 0.3236291400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9504862800000000, 0.5000000000000000, 0.3236291400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4504862800000000, 0.5000000000000000, 0.6763708600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0495137200000000, 0.5000000000000000, 0.6763708600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5392045400000000, 0.0000000000000000, 0.8288458000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9607954600000000, 0.0000000000000000, 0.8288458000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4607954600000000, 0.0000000000000000, 0.1711542000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0392045400000000, 0.0000000000000000, 0.1711542000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7500000000000000, 0.2312310500000000, 0.4767160500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7500000000000000, 0.7687689500000000, 0.4767160500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2500000000000000, 0.2312310500000000, 0.5232839500000001 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2500000000000000, 0.7687689500000000, 0.5232839500000001 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3102537400000000, 0.7723023200000000, 0.0192927700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1897462600000000, 0.2276976800000000, 0.0192927700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6897462600000001, 0.7723023200000000, 0.9807072300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8102537399999999, 0.2276976800000000, 0.9807072300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6897462600000001, 0.2276976800000000, 0.9807072300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8102537399999999, 0.7723023200000000, 0.9807072300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3102537400000000, 0.2276976800000000, 0.0192927700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1897462600000000, 0.7723023200000000, 0.0192927700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3628941800000000, 0.6748763100000000, 0.5021361100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1371058200000000, 0.3251236900000000, 0.5021361100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0430610200000000, 0.8413241600000000, 0.6774384300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4569389800000000, 0.1586758400000000, 0.6774384300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9569389800000000, 0.8413241600000000, 0.3225615700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5430610200000000, 0.1586758400000000, 0.3225615700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.9569389800000000, 0.1586758400000000, 0.3225615700000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.5430610200000000, 0.8413241600000000, 0.3225615700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0430610200000000, 0.1586758400000000, 0.6774384300000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4569389800000000, 0.8413241600000000, 0.6774384300000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1371058200000000, 0.6748763100000000, 0.5021361100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3628941800000000, 0.3251236900000000, 0.5021361100000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8628941800000000, 0.6748763100000000, 0.4978638900000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6371058200000000, 0.3251236900000000, 0.4978638900000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8628941800000000, 0.3251236900000000, 0.4978638900000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6371058200000000, 0.6748763100000000, 0.4978638900000000 ]
mass: 15.999400
- symbol: Al # 51
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 52
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 53
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 54
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 55
coordinates: [ 0.5000000000000000, 0.8324664800000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 56
coordinates: [ 0.0000000000000000, 0.1675335200000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 57
coordinates: [ 0.5000000000000000, 0.1675335200000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.0000000000000000, 0.8324664800000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.7500000000000000, 0.2960941500000000, 0.1296046600000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.7500000000000000, 0.7039058500000001, 0.1296046600000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.2500000000000000, 0.2960941500000000, 0.8703953400000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.2500000000000000, 0.7039058500000001, 0.8703953400000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.4339163800000000, 0.6778122900000000, 0.4932301800000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.0660836200000000, 0.3221877100000000, 0.4932301800000000 ]
mass: 26.981539
- symbol: Al # 65
coordinates: [ 0.5660836200000000, 0.6778122900000000, 0.5067698200000000 ]
mass: 26.981539
- symbol: Al # 66
coordinates: [ 0.9339163800000000, 0.3221877100000000, 0.5067698200000000 ]
mass: 26.981539
- symbol: Al # 67
coordinates: [ 0.5660836200000000, 0.3221877100000000, 0.5067698200000000 ]
mass: 26.981539
- symbol: Al # 68
coordinates: [ 0.9339163800000000, 0.6778122900000000, 0.5067698200000000 ]
mass: 26.981539
- symbol: Al # 69
coordinates: [ 0.4339163800000000, 0.3221877100000000, 0.4932301800000000 ]
mass: 26.981539
- symbol: Al # 70
coordinates: [ 0.0660836200000000, 0.6778122900000000, 0.4932301800000000 ]
mass: 26.981539
- symbol: Al # 71
coordinates: [ 0.3148713500000000, 0.8051611600000000, 0.3741517700000000 ]
mass: 26.981539
- symbol: Al # 72
coordinates: [ 0.1851286500000000, 0.1948388400000000, 0.3741517700000000 ]
mass: 26.981539
- symbol: Al # 73
coordinates: [ 0.6851286500000000, 0.8051611600000000, 0.6258482300000000 ]
mass: 26.981539
- symbol: Al # 74
coordinates: [ 0.8148713500000000, 0.1948388400000000, 0.6258482300000000 ]
mass: 26.981539
- symbol: Al # 75
coordinates: [ 0.6851286500000000, 0.1948388400000000, 0.6258482300000000 ]
mass: 26.981539
- symbol: Al # 76
coordinates: [ 0.8148713500000000, 0.8051611600000000, 0.6258482300000000 ]
mass: 26.981539
- symbol: Al # 77
coordinates: [ 0.3148713500000000, 0.1948388400000000, 0.3741517700000000 ]
mass: 26.981539
- symbol: Al # 78
coordinates: [ 0.1851286500000000, 0.8051611600000000, 0.3741517700000000 ]
mass: 26.981539
- symbol: Sr # 79
coordinates: [ 0.6204654100000000, 0.0000000000000000, 0.1113535900000000 ]
mass: 87.620000
- symbol: Sr # 80
coordinates: [ 0.8795345900000000, 0.0000000000000000, 0.1113535900000000 ]
mass: 87.620000
- symbol: Sr # 81
coordinates: [ 0.3795345900000000, 0.0000000000000000, 0.8886464100000000 ]
mass: 87.620000
- symbol: Sr # 82
coordinates: [ 0.1204654100000000, 0.0000000000000000, 0.8886464100000000 ]
mass: 87.620000
- symbol: Sr # 83
coordinates: [ 0.6381720800000000, 0.5000000000000000, 0.0397781400000000 ]
mass: 87.620000
- symbol: Sr # 84
coordinates: [ 0.8618279200000000, 0.5000000000000000, 0.0397781400000000 ]
mass: 87.620000
- symbol: Sr # 85
coordinates: [ 0.3618279200000000, 0.5000000000000000, 0.9602218600000000 ]
mass: 87.620000
- symbol: Sr # 86
coordinates: [ 0.1381720800000000, 0.5000000000000000, 0.9602218600000000 ]
mass: 87.620000
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
- 85
- 86
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