Materials id 13836 / U(RhO3)2 / P4_2/mnm (136) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P4_2/mnm (136) / -P 4n 2n - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-13836-20180417.tar.lzma <./mp-13836-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-13836/ `_ Phonon band structure ---------------------- .. image:: mp-13836-band.png Phonon DOS ----------- .. image:: mp-13836-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-13836-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.7519014600000000, 0.0000000000000000, 0.0000000000000000 ] # a - [ -0.0000000000000000, 4.7519014600000000, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 9.2693219700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.7034798200000000, 0.7034798200000000, 0.6679475400000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.2965201800000000, 0.2965201800000000, 0.6679475400000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.7034798200000000, 0.7034798200000000, 0.3320524600000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.2034798200000000, 0.7965201800000000, 0.1679475400000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.7965201800000000, 0.2034798200000000, 0.1679475400000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.7965201800000000, 0.2034798200000000, 0.8320524600000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.3138054200000000, 0.3138054200000000, -0.0000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.1861945800000000, 0.8138054200000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.8138054200000000, 0.1861945800000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.6861945800000000, 0.6861945800000000, -0.0000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.2965201800000000, 0.2965201800000000, 0.3320524600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.2034798200000000, 0.7965201800000000, 0.8320524600000000 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ -0.0000000000000000, -0.0000000000000000, 0.3293452100000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8293452100000001 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ -0.0000000000000000, -0.0000000000000000, 0.6706547899999999 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1706547900000000 ] mass: 102.905500 - symbol: U # 17 coordinates: [ -0.0000000000000000, -0.0000000000000000, -0.0000000000000000 ] mass: 238.028910 - symbol: U # 18 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 238.028910 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 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