Materials id 17747 / Y3CuSnS7 / P6_3 (173) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P6_3 (173) / P 6c - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-17747-20180417.tar.lzma <./mp-17747-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17747/ `_ Phonon band structure ---------------------- .. image:: mp-17747-band.png Phonon DOS ----------- .. image:: mp-17747-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17747-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.6594607200000002, -0.0000002500000000, 0.0000000000000000 ] # a - [ -4.8297301399999997, 8.3653385000000000, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 6.0606542399999999 ] # c points: - symbol: S # 1 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7956824000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2956824000000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.9201698400000000, 0.4366952500000000, 0.8690065100000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.4366952500000000, 0.5165254100000000, 0.3690065100000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.4834745900000000, 0.9201698400000000, 0.3690065100000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.5165254100000000, 0.0798301600000000, 0.8690065100000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.5633047500000000, 0.4834745900000000, 0.8690065100000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.0798301600000000, 0.5633047500000000, 0.3690065100000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.8498053400000000, 0.1120366600000000, 0.5548638100000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.1120366600000000, 0.2622313000000000, 0.0548638100000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.1501946600000000, 0.8879633400000000, 0.0548638100000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.8879633400000000, 0.7377687000000001, 0.5548638100000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.2622313000000000, 0.1501946600000000, 0.5548638100000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.7377687000000001, 0.8498053400000000, 0.0548638100000000 ] mass: 32.065000 - symbol: Cu # 15 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0237998400000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5237998400000000 ] mass: 63.546000 - symbol: Y # 17 coordinates: [ 0.8531244400000000, 0.6410677200000000, 0.1207591500000000 ] mass: 88.905850 - symbol: Y # 18 coordinates: [ 0.2120567400000000, 0.8531244400000000, 0.6207591500000000 ] mass: 88.905850 - symbol: Y # 19 coordinates: [ 0.7879432600000000, 0.1468755600000000, 0.1207591500000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.1468755600000000, 0.3589322800000000, 0.6207591500000000 ] mass: 88.905850 - symbol: Y # 21 coordinates: [ 0.6410677200000000, 0.7879432600000000, 0.6207591500000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.3589322800000000, 0.2120567400000000, 0.1207591500000000 ] mass: 88.905850 - symbol: Sn # 23 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6864293400000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1864293400000000 ] mass: 118.710000 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