Materials id 17947 / BaCu2GeS4 / P3_121 (152) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P3_121 (152) / P 31 2" - Number of formula units (Z): 3 - Phonon raw data: :download:`mp-17947-20180417.tar.lzma <./mp-17947-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17947/ `_ Phonon band structure ---------------------- .. image:: mp-17947-band.png Phonon DOS ----------- .. image:: mp-17947-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17947-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.1667565499999997, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.0833782799999998, 5.3405678400000003, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 15.2976440100000008 ] # c points: - symbol: S # 1 coordinates: [ 0.0970168700000000, 0.7635329199999999, 0.4981170700000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.6665160400000000, 0.9029831300000000, 0.1647837400000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.2364670800000000, 0.3334839600000000, 0.8314504100000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.7635329199999999, 0.0970168700000000, 0.5018829299999999 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.3334839600000000, 0.2364670800000000, 0.1685495900000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.9029831300000000, 0.6665160400000000, 0.8352162600000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.4895700300000000, 0.9534804400000000, 0.7183091700000001 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.4639104000000000, 0.5104299700000000, 0.3849758300000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.5360896000000001, 0.0465195600000000, 0.9483575000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.5104299700000000, 0.4639104000000000, 0.6150241700000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.9534804400000000, 0.4895700300000000, 0.2816908300000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.0465195600000000, 0.5360896000000001, 0.0516425000000000 ] mass: 32.065000 - symbol: Cu # 13 coordinates: [ 0.9334242200000000, 0.3569136600000000, 0.9113982000000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.3569136600000000, 0.9334242200000000, 0.0886018000000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.0665757800000000, 0.4234894300000000, 0.4219351300000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.4234894300000000, 0.0665757800000000, 0.5780648700000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.6430863400000000, 0.5765105700000001, 0.2447315400000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.5765105700000001, 0.6430863400000000, 0.7552684600000000 ] mass: 63.546000 - symbol: Ge # 19 coordinates: [ 0.7089942500000000, 0.7089942500000000, 0.5000000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.2910057500000000, 0.0000000000000000, 0.8333333300000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.0000000000000000, 0.2910057500000000, 0.1666666700000000 ] mass: 72.640000 - symbol: Ba # 22 coordinates: [ 0.0000000000000000, 0.4341429900000000, 0.6666666700000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.4341429900000000, 0.0000000000000000, 0.3333333300000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.5658570100000000, 0.5658570100000000, 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