Materials id 23408 / Tl4Bi2S5 / 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-23408-20180417.tar.lzma <./mp-23408-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-23408/ `_ Phonon band structure ---------------------- .. image:: mp-23408-band.png Phonon DOS ----------- .. image:: mp-23408-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-23408-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 16.7011496199999989, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 4.0790660900000004, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 17.0175203800000006 ] # c points: - symbol: S # 1 coordinates: [ 0.9291552300000000, 0.2500000000000000, 0.4168259500000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.0708447700000000, 0.7500000000000000, 0.5831740500000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.4291552300000000, 0.2500000000000000, 0.0831740500000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.5708447700000000, 0.7500000000000000, 0.9168259500000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.0574702400000000, 0.7500000000000000, 0.9115328300000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.4425297600000000, 0.2500000000000000, 0.4115328300000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.5574702400000000, 0.7500000000000000, 0.5884671700000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.6865260100000000, 0.2500000000000000, 0.7351869599999999 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.3134739900000000, 0.7500000000000000, 0.2648130400000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.1865260100000000, 0.2500000000000000, 0.7648130400000001 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.8134739900000000, 0.7500000000000000, 0.2351869600000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.9542319500000001, 0.2500000000000000, 0.7457219500000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.0457680500000000, 0.7500000000000000, 0.2542780500000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.4542319500000000, 0.2500000000000000, 0.7542780500000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.5457680499999999, 0.7500000000000000, 0.2457219500000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.8338934700000000, 0.7500000000000000, 0.5997687300000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.1661065300000000, 0.2500000000000000, 0.4002312700000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.9425297600000000, 0.2500000000000000, 0.0884671700000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.6661065300000000, 0.2500000000000000, 0.0997687300000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.3338934700000000, 0.7500000000000000, 0.9002312700000000 ] mass: 32.065000 - symbol: Tl # 21 coordinates: [ 0.6988798500000000, 0.2500000000000000, 0.9209455400000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.1988798500000000, 0.2500000000000000, 0.5790544600000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.3011201500000000, 0.7500000000000000, 0.0790544600000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.9327632700000000, 0.2500000000000000, 0.9174536700000000 ] mass: 204.383300 - symbol: Tl # 25 coordinates: [ 0.0672367300000000, 0.7500000000000000, 0.0825463300000000 ] mass: 204.383300 - symbol: Tl # 26 coordinates: [ 0.4327632700000000, 0.2500000000000000, 0.5825463300000000 ] mass: 204.383300 - symbol: Tl # 27 coordinates: [ 0.5672367300000000, 0.7500000000000000, 0.4174536700000000 ] mass: 204.383300 - symbol: Tl # 28 coordinates: [ 0.6803220700000000, 0.2500000000000000, 0.2710151200000000 ] mass: 204.383300 - symbol: Tl # 29 coordinates: [ 0.3196779300000000, 0.7500000000000000, 0.7289848799999999 ] mass: 204.383300 - symbol: Tl # 30 coordinates: [ 0.1803220700000000, 0.2500000000000000, 0.2289848800000000 ] mass: 204.383300 - symbol: Tl # 31 coordinates: [ 0.8196779300000000, 0.7500000000000000, 0.7710151200000001 ] mass: 204.383300 - symbol: Tl # 32 coordinates: [ 0.6870587300000000, 0.2500000000000000, 0.5654462400000000 ] mass: 204.383300 - symbol: Tl # 33 coordinates: [ 0.3129412700000000, 0.7500000000000000, 0.4345537600000000 ] mass: 204.383300 - symbol: Tl # 34 coordinates: [ 0.1870587300000000, 0.2500000000000000, 0.9345537600000000 ] mass: 204.383300 - symbol: Tl # 35 coordinates: [ 0.8129412700000000, 0.7500000000000000, 0.0654462400000000 ] mass: 204.383300 - symbol: Tl # 36 coordinates: [ 0.8011201500000000, 0.7500000000000000, 0.4209455400000000 ] mass: 204.383300 - symbol: Bi # 37 coordinates: [ 0.0744985700000000, 0.7500000000000000, 0.7549558600000000 ] mass: 208.980400 - symbol: Bi # 38 coordinates: [ 0.9255014300000000, 0.2500000000000000, 0.2450441400000000 ] mass: 208.980400 - symbol: Bi # 39 coordinates: [ 0.4255014300000000, 0.2500000000000000, 0.2549558600000000 ] mass: 208.980400 - symbol: Bi # 40 coordinates: [ 0.5744985700000000, 0.7500000000000000, 0.7450441400000000 ] mass: 208.980400 - symbol: Bi # 41 coordinates: [ 0.9421651599999999, 0.2500000000000000, 0.5877177200000000 ] mass: 208.980400 - symbol: Bi # 42 coordinates: [ 0.0578348400000000, 0.7500000000000000, 0.4122822800000000 ] mass: 208.980400 - symbol: Bi # 43 coordinates: [ 0.4421651600000000, 0.2500000000000000, 0.9122822800000000 ] mass: 208.980400 - symbol: Bi # 44 coordinates: [ 0.5578348400000001, 0.7500000000000000, 0.0877177200000000 ] mass: 208.980400 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