Materials id 17077 / K2YF5 / 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-17077-20180417.tar.lzma <./mp-17077-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17077/ `_ Phonon band structure ---------------------- .. image:: mp-17077-band.png Phonon DOS ----------- .. image:: mp-17077-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17077-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 10.8280578900000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 7.2328643399999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 6.6084332000000003 ] # c points: - symbol: F # 1 coordinates: [ 0.9248568900000000, 0.5348313700000000, 0.3528675000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.0751431100000000, 0.0348313700000000, 0.6471325000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.4248568900000000, 0.5348313700000000, 0.1471325000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.5751431100000000, 0.0348313700000000, 0.8528675000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.9248568900000000, 0.9651686300000000, 0.3528675000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.0751431100000000, 0.4651686300000000, 0.6471325000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.4248568900000000, 0.9651686300000000, 0.1471325000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.5751431100000000, 0.4651686300000000, 0.8528675000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.6663249300000000, 0.7500000000000000, 0.1278336000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.3336750700000000, 0.2500000000000000, 0.8721664000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.1663249300000000, 0.7500000000000000, 0.3721664000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.8336750700000000, 0.2500000000000000, 0.6278336000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.5127807400000000, 0.7500000000000000, 0.6072474700000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.4872192600000000, 0.2500000000000000, 0.3927525300000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.0127807400000000, 0.7500000000000000, 0.8927525300000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.9872192600000000, 0.2500000000000000, 0.1072474700000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.8089024000000000, 0.7500000000000000, 0.6592526900000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.1910976000000000, 0.2500000000000000, 0.3407473100000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.3089024000000000, 0.7500000000000000, 0.8407473100000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.6910976000000000, 0.2500000000000000, 0.1592526900000000 ] mass: 18.998403 - symbol: K # 21 coordinates: [ 0.6711805300000000, 0.5028799700000000, 0.4643877400000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.3288194700000000, 0.0028799700000000, 0.5356122600000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.1711805300000000, 0.5028799700000000, 0.0356122600000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.8288194700000000, 0.0028799700000000, 0.9643877400000000 ] mass: 39.098300 - symbol: K # 25 coordinates: [ 0.6711805300000000, 0.9971200300000000, 0.4643877400000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.3288194700000000, 0.4971200300000000, 0.5356122600000000 ] mass: 39.098300 - symbol: K # 27 coordinates: [ 0.1711805300000000, 0.9971200300000000, 0.0356122600000000 ] mass: 39.098300 - symbol: K # 28 coordinates: [ 0.8288194700000000, 0.4971200300000000, 0.9643877400000000 ] mass: 39.098300 - symbol: Y # 29 coordinates: [ 0.9973543499999999, 0.2500000000000000, 0.4361621900000000 ] mass: 88.905850 - symbol: Y # 30 coordinates: [ 0.0026456500000000, 0.7500000000000000, 0.5638378100000000 ] mass: 88.905850 - symbol: Y # 31 coordinates: [ 0.4973543500000000, 0.2500000000000000, 0.0638378100000000 ] mass: 88.905850 - symbol: Y # 32 coordinates: [ 0.5026456500000001, 0.7500000000000000, 0.9361621900000000 ] mass: 88.905850 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 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 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