Materials id 8585 / Pd(AuF4)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): 2
- Phonon raw data: :download:`mp-8585-20180417.tar.lzma <./mp-8585-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8585/ `_
Phonon band structure
----------------------
.. image:: mp-8585-band.png
Phonon DOS
-----------
.. image:: mp-8585-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-8585-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.2265253400000002, 0.0000000000000000, 0.1260232000000000 ] # a
- [ 0.0000000000000000, 11.2870180100000006, 0.0000000000000000 ] # b
- [ -4.8800052100000002, 0.0000000000000000, 5.2961107299999997 ] # c
points:
- symbol: F # 1
coordinates: [ 0.9979984600000000, 0.5306267000000000, 0.7851046400000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.0020015400000000, 0.0306267000000000, 0.7148953600000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.0020015400000000, 0.4693733000000000, 0.2148953600000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.9979984600000000, 0.9693733000000000, 0.2851046400000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.4674060800000000, 0.0932358300000000, 0.2244837500000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.5325939200000001, 0.5932358300000000, 0.2755162500000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.5842069600000001, 0.1600199400000000, 0.8777838400000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.4157930400000000, 0.6600199400000000, 0.6222161600000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.4157930400000000, 0.8399800600000000, 0.1222161600000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.5842069600000001, 0.3399800600000000, 0.3777838400000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.9175433200000001, 0.7253283800000000, 0.1555296700000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.0824566800000000, 0.2253283800000000, 0.3444703300000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.0824566800000000, 0.2746716200000000, 0.8444703300000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.9175433200000001, 0.7746716200000000, 0.6555296700000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.4674060800000000, 0.4067641700000000, 0.7244837500000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.5325939200000001, 0.9067641700000000, 0.7755162500000000 ]
mass: 18.998403
- symbol: Pd # 17
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 18
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Au # 19
coordinates: [ 0.7884582000000000, 0.3148473200000000, 0.0389322800000000 ]
mass: 196.966569
- symbol: Au # 20
coordinates: [ 0.2115418000000000, 0.8148473200000000, 0.4610677200000000 ]
mass: 196.966569
- symbol: Au # 21
coordinates: [ 0.7884582000000000, 0.1851526800000000, 0.5389322800000000 ]
mass: 196.966569
- symbol: Au # 22
coordinates: [ 0.2115418000000000, 0.6851526800000000, 0.9610677200000000 ]
mass: 196.966569
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
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