Materials id 3102 / TaCuS3 / Pnma (62) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pnma (62) / -P 2ac 2n - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-3102-20180417.tar.lzma <./mp-3102-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-3102/ `_ Phonon band structure ---------------------- .. image:: mp-3102-band.png Phonon DOS ----------- .. image:: mp-3102-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-3102-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.3593074699999992, -0.0000000000000000, 0.0000000000000000 ] # a - [ -0.0000000000000000, 3.4665631700000001, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 11.6647330900000004 ] # c points: - symbol: S # 1 coordinates: [ 0.5831712500000000, 0.7500000000000000, 0.4031603500000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.4226675800000000, 0.2500000000000000, 0.1732586600000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.5773324200000000, 0.7500000000000000, 0.8267413400000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.9226675800000000, 0.2500000000000000, 0.3267413400000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.2170094500000000, 0.7500000000000000, 0.4004798400000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.7829905500000000, 0.2500000000000000, 0.5995201600000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.7170094500000000, 0.7500000000000000, 0.0995201600000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.2829905500000000, 0.2500000000000000, 0.9004798400000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.0831712500000000, 0.7500000000000000, 0.0968396500000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.9168287500000000, 0.2500000000000000, 0.9031603499999999 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.4168287500000000, 0.2500000000000000, 0.5968396500000001 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.0773324200000000, 0.7500000000000000, 0.6732586600000000 ] mass: 32.065000 - symbol: Cu # 13 coordinates: [ 0.2752725200000000, 0.7500000000000000, 0.2125536400000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.2247274800000000, 0.2500000000000000, 0.7125536400000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.7752725200000000, 0.7500000000000000, 0.2874463600000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.7247274800000000, 0.2500000000000000, 0.7874463600000000 ] mass: 63.546000 - symbol: Ta # 17 coordinates: [ 0.1073970100000000, 0.7500000000000000, 0.8687418400000000 ] mass: 180.947880 - symbol: Ta # 18 coordinates: [ 0.8926029900000000, 0.2500000000000000, 0.1312581600000000 ] mass: 180.947880 - symbol: Ta # 19 coordinates: [ 0.6073970100000000, 0.7500000000000000, 0.6312581600000000 ] mass: 180.947880 - symbol: Ta # 20 coordinates: [ 0.3926029900000000, 0.2500000000000000, 0.3687418400000000 ] 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 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