Materials id 12341 / CsPrZnTe3 / Cmcm (63) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cmcm (63) / -C 2c 2 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-12341-20180417.tar.lzma <./mp-12341-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-12341/ `_ Phonon band structure ---------------------- .. image:: mp-12341-band.png Phonon DOS ----------- .. image:: mp-12341-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-12341-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.4681161700000001, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 16.7081297699999993, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 11.8622689300000008 ] # c points: - symbol: Zn # 1 coordinates: [ 0.5000000000000000, 0.4637578800000000, 0.7500000000000000 ] mass: 65.409000 - symbol: Zn # 2 coordinates: [ 0.0000000000000000, 0.0362421200000000, 0.2500000000000000 ] mass: 65.409000 - symbol: Zn # 3 coordinates: [ 0.0000000000000000, 0.9637578800000000, 0.7500000000000000 ] mass: 65.409000 - symbol: Zn # 4 coordinates: [ 0.5000000000000000, 0.5362421200000000, 0.2500000000000000 ] mass: 65.409000 - symbol: Te # 5 coordinates: [ 0.5000000000000000, 0.3748028500000000, 0.5661219800000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.0000000000000000, 0.1251971500000000, 0.4338780200000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.0000000000000000, 0.4381468500000000, 0.2500000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.5000000000000000, 0.0618531500000000, 0.7500000000000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.5000000000000000, 0.3748028500000000, 0.9338780200000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.0000000000000000, 0.1251971500000000, 0.0661219800000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.0000000000000000, 0.8748028500000000, 0.5661219800000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.5000000000000000, 0.6251971500000000, 0.4338780200000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.5000000000000000, 0.9381468500000000, 0.2500000000000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.0000000000000000, 0.5618531500000000, 0.7500000000000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.0000000000000000, 0.8748028500000000, 0.9338780200000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.5000000000000000, 0.6251971500000000, 0.0661219800000000 ] mass: 127.600000 - symbol: Cs # 17 coordinates: [ 0.0000000000000000, 0.2452670200000000, 0.7500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.5000000000000000, 0.2547329800000000, 0.2500000000000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.5000000000000000, 0.7452670200000000, 0.7500000000000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.0000000000000000, 0.7547329800000000, 0.2500000000000000 ] mass: 132.905452 - symbol: Pr # 21 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 140.907650 - symbol: Pr # 22 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 140.907650 - symbol: Pr # 23 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 140.907650 - symbol: Pr # 24 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 140.907650 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