Materials id 18010 / Ta2Pd3Se8 / Pbam (55) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pbam (55) / -P 2 2ab - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-18010-20180417.tar.lzma <./mp-18010-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-18010/ `_ Phonon band structure ---------------------- .. image:: mp-18010-band.png Phonon DOS ----------- .. image:: mp-18010-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-18010-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 10.7215890999999992, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 15.1210146099999996, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 3.5381794700000002 ] # c points: - symbol: Se # 1 coordinates: [ 0.9454252900000000, 0.3796586600000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.0545747100000000, 0.6203413400000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.4454252900000000, 0.1203413400000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.5545747100000000, 0.8796586600000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.7391473900000000, 0.2128839600000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.2608526100000000, 0.7871160400000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.2391473900000000, 0.2871160400000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.7608526100000000, 0.7128839600000000, 0.5000000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.5365240900000000, 0.3419211800000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.4634759100000000, 0.6580788200000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.7719196300000000, 0.0056686700000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.2280803700000000, 0.9943313300000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.2719196300000000, 0.4943313300000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.7280803700000000, 0.5056686700000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.9634759100000000, 0.8419211800000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.0365240900000000, 0.1580788200000000, 0.0000000000000000 ] mass: 78.960000 - symbol: Pd # 17 coordinates: [ 0.8689208200000000, 0.2798678500000000, 0.0000000000000000 ] mass: 106.420000 - symbol: Pd # 18 coordinates: [ 0.1310791800000000, 0.7201321500000000, 0.0000000000000000 ] mass: 106.420000 - symbol: Pd # 19 coordinates: [ 0.3689208200000000, 0.2201321500000000, 0.0000000000000000 ] mass: 106.420000 - symbol: Pd # 20 coordinates: [ 0.6310791800000000, 0.7798678500000000, 0.0000000000000000 ] mass: 106.420000 - symbol: Pd # 21 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 106.420000 - symbol: Pd # 22 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 106.420000 - symbol: Ta # 23 coordinates: [ 0.7068458500000000, 0.3802178600000000, 0.5000000000000000 ] mass: 180.947880 - symbol: Ta # 24 coordinates: [ 0.2931541500000000, 0.6197821400000000, 0.5000000000000000 ] mass: 180.947880 - symbol: Ta # 25 coordinates: [ 0.2068458500000000, 0.1197821400000000, 0.5000000000000000 ] mass: 180.947880 - symbol: Ta # 26 coordinates: [ 0.7931541500000000, 0.8802178600000000, 0.5000000000000000 ] mass: 180.947880 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 - 25 - 26 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