Materials id 8957 / Na5TaO5 / C2/c (15) ============================================================================== - Date page updated: 2018-4-17 - Space group type: C2/c (15) / -C 2yc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-8957-20180417.tar.lzma <./mp-8957-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8957/ `_ Phonon band structure ---------------------- .. image:: mp-8957-band.png Phonon DOS ----------- .. image:: mp-8957-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8957-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.2856011299999999, 0.0000000000000000, -0.0116550600000000 ] # a - [ 0.0000000000000000, 10.2192544000000005, 0.0000000000000000 ] # b - [ -2.8778466800000002, 0.0000000000000000, 9.6007212200000005 ] # c points: - symbol: O # 1 coordinates: [ 0.5000000000000000, 0.5934344700000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.5000000000000000, 0.4065655300000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.3680340800000000, 0.3286559000000000, 0.3816669200000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.6319659200000000, 0.3286559000000000, 0.1183330800000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.7038139400000000, 0.8930617700000000, 0.1049038600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.2961860600000000, 0.8930617700000000, 0.3950961400000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.2961860600000000, 0.1069382300000000, 0.8950961400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.7038139400000000, 0.1069382300000000, 0.6049038600000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.6319659200000000, 0.6713441000000000, 0.6183330800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.3680340800000000, 0.6713441000000000, 0.8816669200000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.0000000000000000, 0.0934344700000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.0000000000000000, 0.9065655300000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.8680340800000000, 0.8286559000000000, 0.3816669200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.1319659200000000, 0.8286559000000000, 0.1183330800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.2038139400000000, 0.3930617700000000, 0.1049038600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.7961860600000000, 0.3930617700000000, 0.3950961400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.7961860600000000, 0.6069382300000000, 0.8950961400000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.2038139400000000, 0.6069382300000000, 0.6049038600000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.1319659200000000, 0.1713441000000000, 0.6183330800000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.8680340800000000, 0.1713441000000000, 0.8816669200000000 ] mass: 15.999400 - symbol: Na # 21 coordinates: [ 0.8340711400000000, 0.8420917700000000, 0.9213538300000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.1659288600000000, 0.8420917700000000, 0.5786461700000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.6706720600000000, 0.8851652300000000, 0.5498248300000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.3293279400000000, 0.8851652300000000, 0.9501751700000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.3293279400000000, 0.1148347700000000, 0.4501751700000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.6706720600000000, 0.1148347700000000, 0.0498248300000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.5000000000000000, 0.8313243400000000, 0.2500000000000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.5000000000000000, 0.1686756600000000, 0.7500000000000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.8340711400000000, 0.1579082300000000, 0.4213538300000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.1659288600000000, 0.1579082300000000, 0.0786461700000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.3340711400000000, 0.3420917700000000, 0.9213538300000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.6659288600000000, 0.3420917700000000, 0.5786461700000000 ] mass: 22.989769 - symbol: Na # 33 coordinates: [ 0.1706720600000000, 0.3851652300000000, 0.5498248300000000 ] mass: 22.989769 - symbol: Na # 34 coordinates: [ 0.8293279400000000, 0.3851652300000000, 0.9501751700000000 ] mass: 22.989769 - symbol: Na # 35 coordinates: [ 0.8293279400000000, 0.6148347700000000, 0.4501751700000000 ] mass: 22.989769 - symbol: Na # 36 coordinates: [ 0.1706720600000000, 0.6148347700000000, 0.0498248300000000 ] mass: 22.989769 - symbol: Na # 37 coordinates: [ 0.0000000000000000, 0.3313243400000000, 0.2500000000000000 ] mass: 22.989769 - symbol: Na # 38 coordinates: [ 0.0000000000000000, 0.6686756600000000, 0.7500000000000000 ] mass: 22.989769 - symbol: Na # 39 coordinates: [ 0.3340711400000000, 0.6579082300000000, 0.4213538300000000 ] mass: 22.989769 - symbol: Na # 40 coordinates: [ 0.6659288600000000, 0.6579082300000000, 0.0786461700000000 ] mass: 22.989769 - symbol: Ta # 41 coordinates: [ 0.5000000000000000, 0.4076708100000000, 0.2500000000000000 ] mass: 180.947880 - symbol: Ta # 42 coordinates: [ 0.5000000000000000, 0.5923291899999999, 0.7500000000000000 ] mass: 180.947880 - symbol: Ta # 43 coordinates: [ 0.0000000000000000, 0.9076708100000001, 0.2500000000000000 ] mass: 180.947880 - symbol: Ta # 44 coordinates: [ 0.0000000000000000, 0.0923291900000000, 0.7500000000000000 ] mass: 180.947880 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 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 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