Materials id 6389 / NaLa2RuO6 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-6389-20180417.tar.lzma <./mp-6389-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6389/ `_ Phonon band structure ---------------------- .. image:: mp-6389-band.png Phonon DOS ----------- .. image:: mp-6389-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6389-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.5108870000000003, 0.0000000000000000, -0.0010872000000000 ] # a - [ 0.0000000000000000, 5.9359528800000003, 0.0000000000000000 ] # b - [ -5.4249089200000000, 0.0000000000000000, 7.9503064200000004 ] # c points: - symbol: O # 1 coordinates: [ 0.2755658600000000, 0.2803100800000000, 0.4387048000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.7244341399999999, 0.7803100800000000, 0.0612952000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.7244341399999999, 0.7196899200000000, 0.5612952000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.2755658600000000, 0.2196899200000000, 0.9387048000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.3749738800000000, 0.9580429100000000, 0.2676750200000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.6250261200000000, 0.4580429100000000, 0.2323249800000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.6250261200000000, 0.0419570900000000, 0.7323249800000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.3749738800000000, 0.5419570900000000, 0.7676750200000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1586687400000000, 0.6727450699999999, 0.9509644500000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.8413312600000000, 0.1727450700000000, 0.5490355500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.8413312600000000, 0.3272549300000000, 0.0490355500000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1586687400000000, 0.8272549300000001, 0.4509644500000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 22.989769 - symbol: Ru # 15 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 101.070000 - symbol: Ru # 16 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 101.070000 - symbol: La # 17 coordinates: [ 0.2298974800000000, 0.5705366200000000, 0.2475772400000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.7701025200000000, 0.0705366200000000, 0.2524227600000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.7701025200000000, 0.4294633800000000, 0.7524227600000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.2298974800000000, 0.9294633800000000, 0.7475772400000000 ] mass: 138.905470 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 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