Materials id 6144 / Na2La2Ti3O10 / I4/mmm (139) ============================================================================== - Date page updated: 2018-4-17 - Space group type: I4/mmm (139) / -I 4 2 - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-6144-20180417.tar.lzma <./mp-6144-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6144/ `_ Phonon band structure ---------------------- .. image:: mp-6144-band.png Phonon DOS ----------- .. image:: mp-6144-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6144-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 3.8319608700000001, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 3.8319608700000001, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 28.4976182199999997 ] # c points: - symbol: O # 1 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3673157300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3673157300000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.1326842700000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1326842700000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2913866500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2086133500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0674899800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.4325100200000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8673157300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.8673157300000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6326842700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6326842700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7913866500000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7086133500000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5674899799999999 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9325100200000001 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: Na # 21 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2114538400000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2885461600000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7114538400000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7885461600000000 ] mass: 22.989769 - symbol: Ti # 25 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3526660500000000 ] mass: 47.867000 - symbol: Ti # 26 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1473339500000000 ] mass: 47.867000 - symbol: Ti # 27 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 47.867000 - symbol: Ti # 28 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8526660500000000 ] mass: 47.867000 - symbol: Ti # 29 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6473339500000000 ] mass: 47.867000 - symbol: Ti # 30 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 47.867000 - symbol: La # 31 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0748190900000000 ] mass: 138.905470 - symbol: La # 32 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4251809100000000 ] mass: 138.905470 - symbol: La # 33 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5748190900000000 ] mass: 138.905470 - symbol: La # 34 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.9251809100000000 ] 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 - 21 - 22 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 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