Materials id 18531 / K2Cd3Te4 / Pnma (62) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pnma (62) / -P 2ac 2n - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-18531-20180417.tar.lzma <./mp-18531-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-18531/ `_ Phonon band structure ---------------------- .. image:: mp-18531-band.png Phonon DOS ----------- .. image:: mp-18531-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-18531-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 15.0304993699999994, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 11.3201473400000001, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 7.2788946799999996 ] # c points: - symbol: K # 1 coordinates: [ 0.5361624100000000, 0.2500000000000000, 0.9748762500000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.9638375900000000, 0.7500000000000000, 0.4748762500000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.0361624100000000, 0.2500000000000000, 0.5251237500000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.4638375900000000, 0.7500000000000000, 0.0251237500000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 39.098300 - symbol: Cd # 9 coordinates: [ 0.2578744800000000, 0.5979173200000000, 0.3398270400000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.7009050600000000, 0.7500000000000000, 0.7312983100000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.7578744800000000, 0.9020826800000000, 0.1601729600000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.7421255200000000, 0.0979173200000000, 0.6601729600000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.2578744800000000, 0.9020826800000000, 0.3398270400000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.2421255200000000, 0.0979173200000000, 0.8398270400000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.7421255200000000, 0.4020826800000000, 0.6601729600000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.7578744800000000, 0.5979173200000000, 0.1601729600000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.2009050600000000, 0.7500000000000000, 0.7687016900000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.2990949400000000, 0.2500000000000000, 0.2687016900000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.7990949400000000, 0.2500000000000000, 0.2312983100000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.2421255200000000, 0.4020826800000000, 0.8398270400000000 ] mass: 112.411000 - symbol: Te # 21 coordinates: [ 0.1342066600000000, 0.2500000000000000, 0.0780584600000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.6342066600000000, 0.2500000000000000, 0.4219415400000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.8657933400000000, 0.7500000000000000, 0.9219415399999999 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.3657933400000000, 0.7500000000000000, 0.5780584600000001 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.6444367400000000, 0.7500000000000000, 0.3679392200000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.8555632600000000, 0.2500000000000000, 0.8679392200000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.3555632600000000, 0.2500000000000000, 0.6320607800000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.1444367400000000, 0.7500000000000000, 0.1320607800000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.6323214700000001, 0.5329736100000000, 0.8902184000000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.8676785299999999, 0.4670263900000000, 0.3902184000000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.3676785300000000, 0.0329736100000000, 0.1097816000000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.1323214700000000, 0.9670263900000000, 0.6097816000000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.3676785300000000, 0.4670263900000000, 0.1097816000000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.1323214700000000, 0.5329736100000000, 0.6097816000000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.6323214700000001, 0.9670263900000000, 0.8902184000000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.8676785299999999, 0.0329736100000000, 0.3902184000000000 ] 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 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 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