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