Materials id 17959 / Nd2SiTeO4 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-17959-20180417.tar.lzma <./mp-17959-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17959/ `_ Phonon band structure ---------------------- .. image:: mp-17959-band.png Phonon DOS ----------- .. image:: mp-17959-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17959-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.7774165499999999, 0.0000000000000000, 0.0354483800000000 ] # a - [ 0.0000000000000000, 6.3980013800000002, 0.0000000000000000 ] # b - [ -0.7640854600000000, 0.0000000000000000, 8.6613823599999993 ] # c points: - symbol: O # 1 coordinates: [ 0.2508529400000000, 0.1383789600000000, 0.5911644300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.7491470600000000, 0.6383789600000001, 0.9088355700000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.7491470600000000, 0.8616210399999999, 0.4088355700000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.2508529400000000, 0.3616210400000000, 0.0911644300000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.1555099700000000, 0.4906651800000000, 0.6859456300000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.8444900300000000, 0.9906651800000000, 0.8140543700000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.8444900300000000, 0.5093348200000000, 0.3140543700000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.1555099700000000, 0.0093348200000000, 0.1859456300000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1247196100000000, 0.1344706900000000, 0.8742409500000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.0207402700000000, 0.8088501900000000, 0.4214070400000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.8752803900000000, 0.8655293100000000, 0.1257590500000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1247196100000000, 0.3655293100000000, 0.3742409500000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.0207402700000000, 0.6911498100000000, 0.9214070400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.9792597300000000, 0.1911498100000000, 0.5785929600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.9792597300000000, 0.3088501900000000, 0.0785929600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.8752803900000000, 0.6344706900000000, 0.6257590500000000 ] mass: 15.999400 - symbol: Si # 17 coordinates: [ 0.1255064800000000, 0.1906141700000000, 0.0572360200000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.8744935200000000, 0.8093858300000000, 0.9427639799999999 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.8744935200000000, 0.6906141700000000, 0.4427639800000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.1255064800000000, 0.3093858300000000, 0.5572360200000001 ] mass: 28.085500 - symbol: Te # 21 coordinates: [ 0.5938177400000000, 0.2891243200000000, 0.6159131400000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.4061822600000000, 0.7891243200000000, 0.8840868600000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.4061822600000000, 0.7108756800000000, 0.3840868600000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.5938177400000000, 0.2108756800000000, 0.1159131400000000 ] mass: 127.600000 - symbol: Nd # 25 coordinates: [ 0.6524894700000000, 0.6948857600000000, 0.1643823900000000 ] mass: 144.242000 - symbol: Nd # 26 coordinates: [ 0.6524894700000000, 0.8051142400000000, 0.6643823900000000 ] mass: 144.242000 - symbol: Nd # 27 coordinates: [ 0.3475105300000000, 0.3051142400000000, 0.8356176100000000 ] mass: 144.242000 - symbol: Nd # 28 coordinates: [ 0.3475105300000000, 0.1948857600000000, 0.3356176100000000 ] mass: 144.242000 - symbol: Nd # 29 coordinates: [ 0.1045950900000000, 0.8493631900000000, 0.6936209400000000 ] mass: 144.242000 - symbol: Nd # 30 coordinates: [ 0.8954049100000000, 0.3493631900000000, 0.8063790600000000 ] mass: 144.242000 - symbol: Nd # 31 coordinates: [ 0.8954049100000000, 0.1506368100000000, 0.3063790600000000 ] mass: 144.242000 - symbol: Nd # 32 coordinates: [ 0.1045950900000000, 0.6506368100000000, 0.1936209400000000 ] 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 - 29 - 30 - 31 - 32 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