Materials id 17187 / K3Nd(PO4)2 / P2_1/m (11) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/m (11) / -P 2yb - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-17187-20180417.tar.lzma <./mp-17187-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17187/ `_ Phonon band structure ---------------------- .. image:: mp-17187-band.png Phonon DOS ----------- .. image:: mp-17187-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17187-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.4770200100000004, 0.0000000000000000, 0.0167084300000000 ] # a - [ 0.0000000000000000, 5.6623378799999999, 0.0000000000000000 ] # b - [ -0.1480208700000000, 0.0000000000000000, 9.5401447499999996 ] # c points: - symbol: O # 1 coordinates: [ 0.2502042900000000, 0.0259712200000000, 0.6561031300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.7497957100000000, 0.5259712200000000, 0.3438968700000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.7497957100000000, 0.9740287800000000, 0.3438968700000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.2502042900000000, 0.4740287800000000, 0.6561031300000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.6542093000000000, 0.0268282400000000, 0.8395749700000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.3457907000000000, 0.5268282399999999, 0.1604250300000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.3457907000000000, 0.9731717600000001, 0.1604250300000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.6542093000000000, 0.4731717600000000, 0.8395749700000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.5116598000000000, 0.2500000000000000, 0.5515127900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.4883402000000000, 0.7500000000000000, 0.4484872100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.2179858400000000, 0.2500000000000000, 0.4250677300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.7820141600000000, 0.7500000000000000, 0.5749322700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.3238438800000000, 0.7500000000000000, 0.9304204500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.6761561200000000, 0.2500000000000000, 0.0695795500000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.0624712100000000, 0.7500000000000000, 0.1004930200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.9375287900000000, 0.2500000000000000, 0.8995069800000000 ] mass: 15.999400 - symbol: P # 17 coordinates: [ 0.7333952100000000, 0.2500000000000000, 0.9133668500000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.2666047900000000, 0.7500000000000000, 0.0866331500000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.3066078900000000, 0.2500000000000000, 0.5738369100000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.6933921100000000, 0.7500000000000000, 0.4261630900000000 ] mass: 30.973762 - symbol: K # 21 coordinates: [ 0.8623776100000000, 0.2500000000000000, 0.5929167400000001 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.9934686600000000, 0.7500000000000000, 0.8101550800000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.3000642000000000, 0.2500000000000000, 0.9171405400000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.1376223900000000, 0.7500000000000000, 0.4070832600000000 ] mass: 39.098300 - symbol: K # 25 coordinates: [ 0.6999358000000000, 0.7500000000000000, 0.0828594600000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.0065313400000000, 0.2500000000000000, 0.1898449200000000 ] mass: 39.098300 - symbol: Nd # 27 coordinates: [ 0.5061613000000000, 0.2500000000000000, 0.2922545500000000 ] mass: 144.242000 - symbol: Nd # 28 coordinates: [ 0.4938387000000000, 0.7500000000000000, 0.7077454500000000 ] mass: 144.242000 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