Materials id 20098 / Ba2PbO4 / I4/mmm (139) ============================================================================== - Date page updated: 2018-4-17 - Space group type: I4/mmm (139) / -I 4 2 - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-20098-20180417.tar.lzma <./mp-20098-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-20098/ `_ Phonon band structure ---------------------- .. image:: mp-20098-band.png Phonon DOS ----------- .. image:: mp-20098-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-20098-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.3224994399999996, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 4.3224994399999996, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 13.2573457200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1629320800000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3370679200000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6629320800000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8370679200000000 ] mass: 15.999400 - symbol: Ba # 9 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1439872400000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3560127600000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6439872400000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8560127600000000 ] mass: 137.327000 - symbol: Pb # 13 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 207.200000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 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