Materials id 13445 / Rb2As2Pt / Cmcm (63) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cmcm (63) / -C 2c 2 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-13445-20180417.tar.lzma <./mp-13445-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-13445/ `_ Phonon band structure ---------------------- .. image:: mp-13445-band.png Phonon DOS ----------- .. image:: mp-13445-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-13445-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.5644095699999996, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 14.6405674099999992, -0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 6.2519475000000000 ] # c points: - symbol: As # 1 coordinates: [ 0.1857247600000000, 0.1041712500000000, 0.7500000000000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.6857247600000000, 0.3958287500000000, 0.2500000000000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.3142752400000000, 0.3958287500000000, 0.2500000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.8142752400000000, 0.1041712500000000, 0.7500000000000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.6857247600000000, 0.6041712500000000, 0.7500000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.1857247600000000, 0.8958287500000000, 0.2500000000000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.8142752400000000, 0.8958287500000000, 0.2500000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.3142752400000000, 0.6041712500000000, 0.7500000000000000 ] mass: 74.921600 - symbol: Rb # 9 coordinates: [ 0.5000000000000000, 0.2945571800000000, 0.7500000000000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ -0.0000000000000000, 0.4162380200000000, 0.7500000000000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ -0.0000000000000000, 0.2054428200000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.5000000000000000, 0.0837619800000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ -0.0000000000000000, 0.7945571800000000, 0.7500000000000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.5000000000000000, 0.9162380200000000, 0.7500000000000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.5000000000000000, 0.7054428200000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ -0.0000000000000000, 0.5837619800000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Pt # 17 coordinates: [ -0.0000000000000000, -0.0000000000000000, 0.0000000000000000 ] mass: 195.084000 - symbol: Pt # 18 coordinates: [ -0.0000000000000000, -0.0000000000000000, 0.5000000000000000 ] mass: 195.084000 - symbol: Pt # 19 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 195.084000 - symbol: Pt # 20 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 195.084000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 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