Materials id 15739 / BaZn2(AsO4)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-15739-20180417.tar.lzma <./mp-15739-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15739/ `_
Phonon band structure
----------------------
.. image:: mp-15739-band.png
Phonon DOS
-----------
.. image:: mp-15739-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-15739-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.8019485199999998, 0.0000000000000000, -0.0148354200000000 ] # a
- [ 0.0000000000000000, 10.0318354900000006, 0.0000000000000000 ] # b
- [ -0.2488768100000000, 0.0000000000000000, 9.4313989899999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2611122300000000, 0.5781628200000000, 0.1819516100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7388877700000001, 0.0781628200000000, 0.3180483900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7388877700000001, 0.4218371800000000, 0.8180483900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2611122300000000, 0.9218371800000000, 0.6819516100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2196450800000000, 0.3608289000000000, 0.4958087100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7803549200000000, 0.8608289000000000, 0.0041912900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7803549200000000, 0.6391711000000000, 0.5041912900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2196450800000000, 0.1391711000000000, 0.9958087100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5617605500000000, 0.3043066600000000, 0.6081322400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4382394500000000, 0.8043066600000000, 0.8918677600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4382394500000000, 0.6956933400000000, 0.3918677600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5617605500000000, 0.1956933400000000, 0.1081322400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9212210300000000, 0.3025232000000000, 0.5600426500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0787789700000000, 0.8025232000000000, 0.9399573500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0787789700000000, 0.6974768000000000, 0.4399573500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9212210300000000, 0.1974768000000000, 0.0600426500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4472644600000000, 0.1305648400000000, 0.3789282900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5527355400000000, 0.6305648400000000, 0.1210717100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5527355400000000, 0.8694351600000000, 0.6210717100000001 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4472644600000000, 0.3694351600000000, 0.8789282899999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9862986900000000, 0.1018963500000000, 0.7965099100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0137013100000000, 0.6018963500000000, 0.7034900900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0137013100000000, 0.8981036500000000, 0.2034900900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9862986900000000, 0.3981036500000000, 0.2965099100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5119299100000000, 0.0642533200000000, 0.8062396700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4880700900000000, 0.5642533199999999, 0.6937603300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4880700900000000, 0.9357466800000001, 0.1937603300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5119299100000000, 0.4357466800000000, 0.3062396700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0651852700000000, 0.3616021500000000, 0.8770391900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9348147300000000, 0.8616021500000000, 0.6229608100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9348147300000000, 0.6383978500000000, 0.1229608100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0651852700000000, 0.1383978500000000, 0.3770391900000000 ]
mass: 15.999400
- symbol: Zn # 33
coordinates: [ 0.4214617100000000, 0.3148450500000000, 0.4422459500000000 ]
mass: 65.409000
- symbol: Zn # 34
coordinates: [ 0.5785382900000000, 0.8148450500000000, 0.0577540500000000 ]
mass: 65.409000
- symbol: Zn # 35
coordinates: [ 0.5785382900000000, 0.6851549500000000, 0.5577540500000000 ]
mass: 65.409000
- symbol: Zn # 36
coordinates: [ 0.4214617100000000, 0.1851549500000000, 0.9422459500000000 ]
mass: 65.409000
- symbol: Zn # 37
coordinates: [ 0.9305735500000000, 0.0766634100000000, 0.2176497600000000 ]
mass: 65.409000
- symbol: Zn # 38
coordinates: [ 0.0694264500000000, 0.5766634100000000, 0.2823502400000000 ]
mass: 65.409000
- symbol: Zn # 39
coordinates: [ 0.0694264500000000, 0.9233365900000000, 0.7823502400000000 ]
mass: 65.409000
- symbol: Zn # 40
coordinates: [ 0.9305735500000000, 0.4233365900000000, 0.7176497600000000 ]
mass: 65.409000
- symbol: As # 41
coordinates: [ 0.4390735000000000, 0.5855970600000000, 0.2566819200000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.5609265000000000, 0.0855970600000000, 0.2433180800000000 ]
mass: 74.921600
- symbol: As # 43
coordinates: [ 0.5609265000000000, 0.4144029400000000, 0.7433180800000000 ]
mass: 74.921600
- symbol: As # 44
coordinates: [ 0.4390735000000000, 0.9144029400000000, 0.7566819200000000 ]
mass: 74.921600
- symbol: As # 45
coordinates: [ 0.9466612000000000, 0.7996470900000000, 0.0680629800000000 ]
mass: 74.921600
- symbol: As # 46
coordinates: [ 0.0533388000000000, 0.2996470900000000, 0.4319370200000000 ]
mass: 74.921600
- symbol: As # 47
coordinates: [ 0.0533388000000000, 0.2003529100000000, 0.9319370200000000 ]
mass: 74.921600
- symbol: As # 48
coordinates: [ 0.9466612000000000, 0.7003529100000000, 0.5680629800000000 ]
mass: 74.921600
- symbol: Ba # 49
coordinates: [ 0.7480973300000000, 0.0845350600000000, 0.6086192100000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.2519026700000000, 0.5845350600000000, 0.8913807900000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.2519026700000000, 0.9154649400000000, 0.3913807900000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.7480973300000000, 0.4154649400000000, 0.1086192100000000 ]
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