Materials id 17229 / RbBe3ZnF9 / P-6c2 (188) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P-6c2 (188) / P -6c 2 - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-17229-20180417.tar.lzma <./mp-17229-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17229/ `_ Phonon band structure ---------------------- .. image:: mp-17229-band.png Phonon DOS ----------- .. image:: mp-17229-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17229-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.6998307600000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.3499153800000001, 5.8022236400000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 9.7138680199999996 ] # c points: - symbol: Be # 1 coordinates: [ 0.8767556700000000, 0.6107546600000000, 0.7500000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.8767556700000000, 0.2660010100000000, 0.2500000000000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.3892453400000000, 0.1232443300000000, 0.2500000000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.7339989900000000, 0.6107546600000000, 0.2500000000000000 ] mass: 9.012182 - symbol: Be # 5 coordinates: [ 0.7339989900000000, 0.1232443300000000, 0.7500000000000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.3892453400000000, 0.2660010100000000, 0.7500000000000000 ] mass: 9.012182 - symbol: F # 7 coordinates: [ 0.7542054200000000, 0.7480859000000000, 0.3811218400000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.2519141000000000, 0.0061195100000000, 0.3811218400000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.9938804900000000, 0.2457945800000000, 0.3811218400000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.9938804900000000, 0.7480859000000000, 0.6188781600000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.9085771800000000, 0.3904583300000000, 0.7500000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.6095416700000000, 0.5181188500000000, 0.7500000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.4818811500000000, 0.0914228200000000, 0.7500000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.4818811500000000, 0.3904583300000000, 0.2500000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.6095416700000000, 0.0914228200000000, 0.2500000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.9085771800000000, 0.5181188500000000, 0.2500000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.9938804900000000, 0.7480859000000000, 0.8811218400000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.2519141000000000, 0.2457945800000000, 0.6188781600000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.7542054200000000, 0.0061195100000000, 0.6188781600000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.7542054200000000, 0.0061195100000000, 0.8811218400000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.2519141000000000, 0.2457945800000000, 0.8811218400000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.7542054200000000, 0.7480859000000000, 0.1188781600000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.2519141000000000, 0.0061195100000000, 0.1188781600000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.9938804900000000, 0.2457945800000000, 0.1188781600000000 ] mass: 18.998403 - symbol: Zn # 25 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 65.409000 - symbol: Zn # 26 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 65.409000 - symbol: Rb # 27 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ] mass: 85.467800 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 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