Materials id 5370 / ErNbO4 / 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-5370-20180417.tar.lzma <./mp-5370-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-5370/ `_ Phonon band structure ---------------------- .. image:: mp-5370-band.png Phonon DOS ----------- .. image:: mp-5370-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-5370-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.9931334500000002, 0.0000000000000000, 0.0077364600000000 ] # a - [ 0.0000000000000000, 10.8363326000000004, 0.0000000000000000 ] # b - [ -3.3712191599999999, 0.0000000000000000, 3.7788774300000001 ] # c points: - symbol: O # 1 coordinates: [ 0.7497751300000000, 0.4693296200000000, 0.2130436700000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.2502248700000000, 0.4693296200000000, 0.2869563300000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.2502248700000000, 0.5306703800000000, 0.7869563300000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.7497751300000000, 0.5306703800000000, 0.7130436700000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.3365748200000000, 0.2867866500000000, 0.8386938300000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.6634251799999999, 0.2867866500000000, 0.6613061700000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.6634251799999999, 0.7132133500000000, 0.1613061700000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.3365748200000000, 0.7132133500000000, 0.3386938300000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.2497751300000000, 0.9693296200000000, 0.2130436700000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.7502248700000000, 0.9693296200000000, 0.2869563300000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.7502248700000000, 0.0306703800000000, 0.7869563300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.2497751300000000, 0.0306703800000000, 0.7130436700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.8365748200000001, 0.7867866500000000, 0.8386938300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.1634251800000000, 0.7867866500000000, 0.6613061700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.1634251800000000, 0.2132133500000000, 0.1613061700000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.8365748200000001, 0.2132133500000000, 0.3386938300000000 ] mass: 15.999400 - symbol: Nb # 17 coordinates: [ 0.5000000000000000, 0.3931424600000000, 0.7500000000000000 ] mass: 92.906380 - symbol: Nb # 18 coordinates: [ 0.5000000000000000, 0.6068575400000000, 0.2500000000000000 ] mass: 92.906380 - symbol: Nb # 19 coordinates: [ 0.0000000000000000, 0.8931424600000000, 0.7500000000000000 ] mass: 92.906380 - symbol: Nb # 20 coordinates: [ 0.0000000000000000, 0.1068575400000000, 0.2500000000000000 ] mass: 92.906380 - symbol: Er # 21 coordinates: [ 0.0000000000000000, 0.3711203400000000, 0.7500000000000000 ] mass: 167.259000 - symbol: Er # 22 coordinates: [ 0.0000000000000000, 0.6288796600000000, 0.2500000000000000 ] mass: 167.259000 - symbol: Er # 23 coordinates: [ 0.5000000000000000, 0.8711203400000000, 0.7500000000000000 ] mass: 167.259000 - symbol: Er # 24 coordinates: [ 0.5000000000000000, 0.1288796600000000, 0.2500000000000000 ] mass: 167.259000 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 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