Materials id 9008 / RbTeAu / Pmma (51) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pmma (51) / -P 2a 2a - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-9008-20180417.tar.lzma <./mp-9008-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-9008/ `_ Phonon band structure ---------------------- .. image:: mp-9008-band.png Phonon DOS ----------- .. image:: mp-9008-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-9008-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.8255973499999998, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 5.1280230800000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 7.1671444299999996 ] # c points: - symbol: Rb # 1 coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.7110849800000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.2889150200000000 ] mass: 85.467800 - symbol: Te # 3 coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.3031795700000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.6968204300000000 ] mass: 127.600000 - symbol: Au # 5 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 196.966569 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 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