Materials id 23391 / Tl4CrI6 / Cccm (66) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cccm (66) / -C 2 2c - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-23391-20180417.tar.lzma <./mp-23391-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-23391/ `_ Phonon band structure ---------------------- .. image:: mp-23391-band.png Phonon DOS ----------- .. image:: mp-23391-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-23391-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 12.3352554199999993, -0.0000000000000000, 0.0000000000000000 ] # a - [ -0.0000000000000000, 12.3355335799999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 9.7199577799999997 ] # c points: - symbol: Cr # 1 coordinates: [ 0.2500000000000000, 0.2500000000000000, -0.0000000000000000 ] mass: 51.996100 - symbol: Cr # 2 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ] mass: 51.996100 - symbol: Cr # 3 coordinates: [ 0.7500000000000000, 0.7500000000000000, -0.0000000000000000 ] mass: 51.996100 - symbol: Cr # 4 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ] mass: 51.996100 - symbol: I # 5 coordinates: [ 0.8196984100000000, 0.9590625400000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.1803015900000000, 0.0409374600000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.4590654100000000, 0.8197026200000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.5409345900000000, 0.1802973800000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.4590654100000000, 0.1802973800000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.5409345900000000, 0.8197026200000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.8196984100000000, 0.0409374600000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.1803015900000000, 0.9590625400000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7230089000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7769911000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2769911000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2230089000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.3196984100000000, 0.4590625400000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.6803015900000000, 0.5409374600000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.9590654100000000, 0.3197026200000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.0409345900000000, 0.6802973800000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.9590654100000000, 0.6802973800000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.0409345900000000, 0.3197026200000000, -0.0000000000000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.3196984100000000, 0.5409374600000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.6803015900000000, 0.4590625400000000, 0.5000000000000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7230089000000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7769911000000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2769911000000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2230089000000000 ] mass: 126.904470 - symbol: Tl # 29 coordinates: [ 0.3614904000000000, -0.0000000000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 30 coordinates: [ 0.6385096000000000, -0.0000000000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 31 coordinates: [ 0.6385096000000000, -0.0000000000000000, 0.7500000000000000 ] mass: 204.383300 - symbol: Tl # 32 coordinates: [ 0.3614904000000000, -0.0000000000000000, 0.7500000000000000 ] mass: 204.383300 - symbol: Tl # 33 coordinates: [ 0.5000000000000000, 0.6385149000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 34 coordinates: [ 0.5000000000000000, 0.3614851000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 35 coordinates: [ 0.5000000000000000, 0.3614851000000000, 0.7500000000000000 ] mass: 204.383300 - symbol: Tl # 36 coordinates: [ 0.5000000000000000, 0.6385149000000000, 0.7500000000000000 ] mass: 204.383300 - symbol: Tl # 37 coordinates: [ 0.8614904000000000, 0.5000000000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 38 coordinates: [ 0.1385096000000000, 0.5000000000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 39 coordinates: [ 0.1385096000000000, 0.5000000000000000, 0.7500000000000000 ] mass: 204.383300 - symbol: Tl # 40 coordinates: [ 0.8614904000000000, 0.5000000000000000, 0.7500000000000000 ] mass: 204.383300 - symbol: Tl # 41 coordinates: [ -0.0000000000000000, 0.1385149000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 42 coordinates: [ -0.0000000000000000, 0.8614851000000000, 0.2500000000000000 ] mass: 204.383300 - symbol: Tl # 43 coordinates: [ 0.0000000000000000, 0.8614851000000000, 0.7500000000000000 ] mass: 204.383300 - symbol: Tl # 44 coordinates: [ -0.0000000000000000, 0.1385149000000000, 0.7500000000000000 ] mass: 204.383300 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 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 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