Materials id 6772 / CaBe2(PO4)2 / P2_1/c (14)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6772-20180417.tar.lzma <./mp-6772-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6772/ `_
Phonon band structure
----------------------
.. image:: mp-6772-band.png
Phonon DOS
-----------
.. image:: mp-6772-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6772-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.7890754600000003, 0.0000000000000000, -0.0001560200000000 ] # a
- [ 0.0000000000000000, 8.7898113599999999, 0.0000000000000000 ] # b
- [ -0.0657011900000000, 0.0000000000000000, 8.3089208100000000 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.4299920200000000, 0.1945033300000000, 0.9449727700000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.9305903200000000, 0.0779216500000000, 0.2336826300000000 ]
mass: 9.012182
- symbol: Be # 3
coordinates: [ 0.0694096800000000, 0.5779216500000000, 0.2663173700000000 ]
mass: 9.012182
- symbol: Be # 4
coordinates: [ 0.0694096800000000, 0.9220783500000000, 0.7663173700000000 ]
mass: 9.012182
- symbol: Be # 5
coordinates: [ 0.9305903200000000, 0.4220783500000000, 0.7336826300000000 ]
mass: 9.012182
- symbol: Be # 6
coordinates: [ 0.5700079800000000, 0.6945033300000000, 0.5550272300000000 ]
mass: 9.012182
- symbol: Be # 7
coordinates: [ 0.5700079800000000, 0.8054966700000000, 0.0550272300000000 ]
mass: 9.012182
- symbol: Be # 8
coordinates: [ 0.4299920200000000, 0.3054966700000000, 0.4449727700000000 ]
mass: 9.012182
- symbol: O # 9
coordinates: [ 0.7417637600000000, 0.0777200100000000, 0.3178918100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7417637600000000, 0.4222799900000000, 0.8178918100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2582362400000000, 0.9222799900000000, 0.6821081900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2582362400000000, 0.5777200100000000, 0.1821081900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2398032600000000, 0.3475185300000000, 0.4983730400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7601967400000000, 0.8475185300000000, 0.0016269600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7601967400000000, 0.6524814700000000, 0.5016269600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2398032600000000, 0.1524814700000000, 0.9983730400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9307628600000000, 0.1917286500000000, 0.0814097300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0692371400000000, 0.6917286499999999, 0.4185902700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0692371400000000, 0.8082713500000001, 0.9185902700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9307628600000000, 0.3082713500000000, 0.5814097300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5070795500000000, 0.0753259000000000, 0.8120356100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4929204500000000, 0.5753258999999999, 0.6879643900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4929204500000000, 0.9246741000000001, 0.1879643900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5070795500000000, 0.4246741000000000, 0.3120356100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9943094400000000, 0.0884895400000000, 0.8078357500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0056905600000000, 0.5884895400000000, 0.6921642500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0056905600000000, 0.9115104600000000, 0.1921642500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9943094400000000, 0.4115104600000000, 0.3078357500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4354726000000000, 0.3675074500000000, 0.8728880700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5645274000000000, 0.8675074500000000, 0.6271119300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5645274000000000, 0.6324925500000000, 0.1271119300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4354726000000000, 0.1324925500000000, 0.3728880700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0579757700000000, 0.3640844100000000, 0.8781660900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9420242300000000, 0.8640844100000000, 0.6218339100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9420242300000000, 0.6359155900000000, 0.1218339100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0579757700000000, 0.1359155900000000, 0.3781660900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5653401300000001, 0.3062894600000000, 0.5966319200000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4346598700000000, 0.8062894600000000, 0.9033680800000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4346598700000000, 0.6937105400000000, 0.4033680800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5653401300000001, 0.1937105400000000, 0.0966319200000000 ]
mass: 15.999400
- symbol: P # 41
coordinates: [ 0.0607655400000000, 0.3024876800000000, 0.4416538300000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.9392344600000000, 0.8024876800000000, 0.0583461700000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.9392344600000000, 0.6975123200000000, 0.5583461700000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.0607655400000000, 0.1975123200000000, 0.9416538300000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.5604955400000000, 0.0818145300000000, 0.2387269400000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.4395044600000000, 0.5818145300000001, 0.2612730600000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.4395044600000000, 0.9181854699999999, 0.7612730599999999 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.5604955400000000, 0.4181854700000000, 0.7387269400000001 ]
mass: 30.973762
- symbol: Ca # 49
coordinates: [ 0.7560583100000000, 0.4141926100000000, 0.1148231200000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.2439416900000000, 0.9141926100000000, 0.3851768800000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.2439416900000000, 0.5858073900000000, 0.8851768800000001 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.7560583100000000, 0.0858073900000000, 0.6148231199999999 ]
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