Materials id 766 / As2Ru / Pnnm (58) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pnnm (58) / -P 2 2n - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-766-20180417.tar.lzma <./mp-766-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-766/ `_ Phonon band structure ---------------------- .. image:: mp-766-band.png Phonon DOS ----------- .. image:: mp-766-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-766-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.4231695799999997, -0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 6.1612294600000004, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 2.9606485100000000 ] # c points: - symbol: As # 1 coordinates: [ 0.3294699600000000, 0.8649327400000000, 0.5000000000000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.6705300400000000, 0.1350672600000000, 0.5000000000000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.1705300400000000, 0.3649327400000000, -0.0000000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.8294699600000000, 0.6350672600000000, 0.0000000000000000 ] mass: 74.921600 - symbol: Ru # 5 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 101.070000 - symbol: Ru # 6 coordinates: [ -0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 101.070000 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