Materials id 6089 / BaZn2(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-6089-20180417.tar.lzma <./mp-6089-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6089/ `_
Phonon band structure
----------------------
.. image:: mp-6089-band.png
Phonon DOS
-----------
.. image:: mp-6089-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6089-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.5836990300000000, 0.0000000000000000, -0.0062449500000000 ] # a
- [ 0.0000000000000000, 9.7773694399999993, 0.0000000000000000 ] # b
- [ -0.2449729900000000, 0.0000000000000000, 9.1508246399999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2722145600000000, 0.5779686800000000, 0.6935701200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7277854400000000, 0.0779686800000000, 0.8064298800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7277854400000000, 0.4220313200000000, 0.3064298800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2722145600000000, 0.9220313200000000, 0.1935701200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2049790300000000, 0.3485854800000000, 0.9904732500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7950209700000000, 0.8485854800000000, 0.5095267500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7950209700000000, 0.6514145200000000, 0.0095267500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2049790300000000, 0.1514145200000000, 0.4904732500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5548125699999999, 0.3085336000000000, 0.1159842900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4451874300000000, 0.8085336000000000, 0.3840157100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4451874300000000, 0.6914664000000000, 0.8840157100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5548125699999999, 0.1914664000000000, 0.6159842900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9229819200000000, 0.3041078400000000, 0.0459041800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0770180800000000, 0.8041078400000000, 0.4540958200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0770180800000000, 0.6958921600000000, 0.9540958200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9229819200000000, 0.1958921600000000, 0.5459041800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4557011900000000, 0.1324490300000000, 0.8718582300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5442988100000000, 0.6324490300000000, 0.6281417700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5442988100000000, 0.8675509700000000, 0.1281417700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4557011900000000, 0.3675509700000000, 0.3718582300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9925464400000000, 0.1103054100000000, 0.2970446900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0074535600000000, 0.6103054100000000, 0.2029553100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0074535600000000, 0.8896945900000000, 0.7029553100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9925464400000000, 0.3896945900000000, 0.7970446900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5072198900000000, 0.0524811600000000, 0.3061956100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4927801100000000, 0.5524811600000000, 0.1938043900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4927801100000000, 0.9475188400000000, 0.6938043900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5072198900000000, 0.4475188400000000, 0.8061956100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0581554000000000, 0.3541589400000000, 0.3752356500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9418446000000000, 0.8541589400000000, 0.1247643500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9418446000000000, 0.6458410600000000, 0.6247643500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0581554000000000, 0.1458410600000000, 0.8752356500000000 ]
mass: 15.999400
- symbol: P # 33
coordinates: [ 0.5588485200000000, 0.4120495300000000, 0.2428957100000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.4411514800000000, 0.9120495300000000, 0.2571042900000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.5588485200000000, 0.0879504700000000, 0.7428957100000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.4411514800000000, 0.5879504700000000, 0.7571042900000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.0483957600000000, 0.2970327600000000, 0.9268891700000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.9516042400000000, 0.7970327600000000, 0.5731108300000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.9516042400000000, 0.7029672400000000, 0.0731108300000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.0483957600000000, 0.2029672400000000, 0.4268891700000000 ]
mass: 30.973762
- symbol: Zn # 41
coordinates: [ 0.4167097600000000, 0.3187273200000000, 0.9414567000000000 ]
mass: 65.409000
- symbol: Zn # 42
coordinates: [ 0.5832902400000000, 0.6812726800000000, 0.0585433000000000 ]
mass: 65.409000
- symbol: Zn # 43
coordinates: [ 0.9276798300000000, 0.4251026300000000, 0.2098887900000000 ]
mass: 65.409000
- symbol: Zn # 44
coordinates: [ 0.5832902400000000, 0.8187273200000000, 0.5585433000000000 ]
mass: 65.409000
- symbol: Zn # 45
coordinates: [ 0.0723201700000000, 0.5748973700000000, 0.7901112100000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.9276798300000000, 0.0748973700000000, 0.7098887900000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.0723201700000000, 0.9251026300000000, 0.2901112100000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.4167097600000000, 0.1812726800000000, 0.4414567000000000 ]
mass: 65.409000
- symbol: Ba # 49
coordinates: [ 0.7464001300000001, 0.0835884700000000, 0.1046897300000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.2535998700000000, 0.5835884700000000, 0.3953102700000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.2535998700000000, 0.9164115300000000, 0.8953102700000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.7464001300000001, 0.4164115300000000, 0.6046897300000000 ]
mass: 137.327000
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