Materials id 17698 / K6CdTe4 / P6_3mc (186) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P6_3mc (186) / P 6c -2c - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-17698-20180417.tar.lzma <./mp-17698-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17698/ `_ Phonon band structure ---------------------- .. image:: mp-17698-band.png Phonon DOS ----------- .. image:: mp-17698-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17698-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 11.0174982000000004, 0.0000000000000000, 0.0000000000000000 ] # a - [ -5.5087491000000002, 9.5414333300000003, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 8.2923112099999994 ] # c points: - symbol: K # 1 coordinates: [ 0.0474891000000000, 0.5237445500000000, 0.0233797800000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.5237445500000000, 0.4762554500000000, 0.5233797800000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.5237445500000000, 0.0474891000000000, 0.5233797800000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.4762554500000000, 0.9525109000000000, 0.0233797800000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.4762554500000000, 0.5237445500000000, 0.0233797800000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.9525109000000000, 0.4762554500000000, 0.5233797800000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.1496680300000000, 0.2993360600000000, 0.7062035300000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.2993360600000000, 0.1496680300000000, 0.2062035300000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.8503319700000000, 0.1496680300000000, 0.2062035300000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.1496680300000000, 0.8503319700000000, 0.7062035300000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.7006639400000000, 0.8503319700000000, 0.7062035300000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.8503319700000000, 0.7006639400000000, 0.2062035300000000 ] mass: 39.098300 - symbol: Cd # 13 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4025069000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9025069000000000 ] mass: 112.411000 - symbol: Te # 15 coordinates: [ 0.1909668100000000, 0.3819336100000000, 0.2983971000000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.3819336100000000, 0.1909668100000000, 0.7983971000000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.8090331900000000, 0.1909668100000000, 0.7983971000000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.1909668100000000, 0.8090331900000000, 0.2983971000000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.6180663900000000, 0.8090331900000000, 0.2983971000000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.8090331900000000, 0.6180663900000000, 0.7983971000000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7480318900000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2480318900000000 ] mass: 127.600000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 - 22 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