Materials id 3563 / Ba5Nb4O15 / P-3m1 (164) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P-3m1 (164) / -P 3 2" - Number of formula units (Z): 1 - Phonon raw data: :download:`mp-3563-20180417.tar.lzma <./mp-3563-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-3563/ `_ Phonon band structure ---------------------- .. image:: mp-3563-band.png Phonon DOS ----------- .. image:: mp-3563-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-3563-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.8129942500000000, 0.0000000000000000, 0.0000000000000000 ] # a - [ -2.9064971200000000, 5.0342006799999997, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 11.8164880199999995 ] # c points: - symbol: O # 1 coordinates: [ 0.8346110799999999, 0.6692221699999999, 0.6112905500000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.8346110799999999, 0.1653889200000000, 0.6112905500000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.3307778300000000, 0.1653889200000000, 0.6112905500000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.6692221699999999, 0.8346110799999999, 0.3887094500000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.1653889200000000, 0.8346110799999999, 0.3887094500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.1653889200000000, 0.3307778300000000, 0.3887094500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.8318616300000000, 0.6637232600000000, 0.1927172300000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.8318616300000000, 0.1681383700000000, 0.1927172300000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.3362767400000000, 0.1681383700000000, 0.1927172300000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.1681383700000000, 0.3362767400000000, 0.8072827700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.1681383700000000, 0.8318616300000000, 0.8072827700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.6637232600000000, 0.8318616300000000, 0.8072827700000000 ] mass: 15.999400 - symbol: Nb # 16 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1051897500000000 ] mass: 92.906380 - symbol: Nb # 17 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8948102500000000 ] mass: 92.906380 - symbol: Nb # 18 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6824909100000000 ] mass: 92.906380 - symbol: Nb # 19 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3175090900000000 ] mass: 92.906380 - symbol: Ba # 20 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4288960100000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5711039900000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7903895300000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2096104700000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 137.327000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 - 22 - 23 - 24 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