Materials id 20244 / ZrPbS3 / 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-20244-20180417.tar.lzma <./mp-20244-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-20244/ `_ Phonon band structure ---------------------- .. image:: mp-20244-band.png Phonon DOS ----------- .. image:: mp-20244-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-20244-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.9808272099999993, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 3.7512593999999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 13.6462687400000000 ] # c points: - symbol: S # 1 coordinates: [ 0.5103054900000000, 0.2500000000000000, 0.8924133400000001 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.4896945100000000, 0.7500000000000000, 0.1075866600000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.0103054900000000, 0.2500000000000000, 0.6075866599999999 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.9896945100000000, 0.7500000000000000, 0.3924133400000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.6678278500000000, 0.2500000000000000, 0.4855195000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.3321721500000000, 0.7500000000000000, 0.5144805000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.1678278500000000, 0.2500000000000000, 0.0144805000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.8321721500000000, 0.7500000000000000, 0.9855195000000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.7268899300000000, 0.7500000000000000, 0.7184976900000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.2731100700000000, 0.2500000000000000, 0.2815023100000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.2268899300000000, 0.7500000000000000, 0.7815023100000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.7731100700000000, 0.2500000000000000, 0.2184976900000000 ] mass: 32.065000 - symbol: Zr # 13 coordinates: [ 0.6664036200000000, 0.2500000000000000, 0.0499541200000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.3335963800000000, 0.7500000000000000, 0.9500458800000000 ] mass: 91.224000 - symbol: Zr # 15 coordinates: [ 0.1664036200000000, 0.2500000000000000, 0.4500458800000000 ] mass: 91.224000 - symbol: Zr # 16 coordinates: [ 0.8335963800000000, 0.7500000000000000, 0.5499541200000000 ] mass: 91.224000 - symbol: Pb # 17 coordinates: [ 0.0153607500000000, 0.2500000000000000, 0.8282978300000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.9846392500000000, 0.7500000000000000, 0.1717021700000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.5153607500000000, 0.2500000000000000, 0.6717021700000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.4846392500000000, 0.7500000000000000, 0.3282978300000000 ] mass: 207.200000 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