Materials id 10401 / Tl2SnF6 / P-3m1 (164) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P-3m1 (164) / -P 3 2" - Number of formula units (Z): 1 - Phonon raw data: :download:`mp-10401-20180417.tar.lzma <./mp-10401-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-10401/ `_ Phonon band structure ---------------------- .. image:: mp-10401-band.png Phonon DOS ----------- .. image:: mp-10401-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-10401-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.0095450499999998, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.0047725299999999, 5.2044186699999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 4.7961205099999997 ] # c points: - symbol: F # 1 coordinates: [ 0.8403811600000000, 0.1596188400000000, 0.2293517000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.3192376600000000, 0.1596188400000000, 0.2293517000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.8403811600000000, 0.6807623400000000, 0.2293517000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.1596188400000000, 0.8403811600000000, 0.7706483000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.6807623400000000, 0.8403811600000000, 0.7706483000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.1596188400000000, 0.3192376600000000, 0.7706483000000000 ] mass: 18.998403 - symbol: Sn # 7 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 118.710000 - symbol: Tl # 8 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6912268100000000 ] mass: 204.383300 - symbol: Tl # 9 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3087731900000000 ] mass: 204.383300 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 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