Materials id 4004 / Ag5SbS4 / Cmc2_1 (36) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cmc2_1 (36) / C 2c -2 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-4004-20180417.tar.lzma <./mp-4004-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-4004/ `_ Phonon band structure ---------------------- .. image:: mp-4004-band.png Phonon DOS ----------- .. image:: mp-4004-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-4004-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.6807244399999997, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 12.2324958800000001, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 8.3304648700000001 ] # c points: - symbol: S # 1 coordinates: [ 0.7339163600000000, 0.2338736200000000, 0.7696895800000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.2660836400000000, 0.7661263800000000, 0.2696895800000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.5000000000000000, 0.9857163000000000, 0.7094472700000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.5000000000000000, 0.0142837000000000, 0.2094472700000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.5000000000000000, 0.4667222400000000, 0.5366414700000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.5000000000000000, 0.5332777600000000, 0.0366414700000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.2660836400000000, 0.2338736200000000, 0.7696895800000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.7339163600000000, 0.7661263800000000, 0.2696895800000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.2339163600000000, 0.7338736200000000, 0.7696895800000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.7660836400000000, 0.2661263800000000, 0.2696895800000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.0000000000000000, 0.4857163000000000, 0.7094472700000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.0000000000000000, 0.5142837000000000, 0.2094472700000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.0000000000000000, 0.9667222400000000, 0.5366414700000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.0000000000000000, 0.0332777600000000, 0.0366414700000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.7660836400000000, 0.7338736200000000, 0.7696895800000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.2339163600000000, 0.2661263800000000, 0.2696895800000000 ] mass: 32.065000 - symbol: Ag # 17 coordinates: [ 0.1910563600000000, 0.9336833200000000, 0.8418786900000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.6835957300000000, 0.8765542000000000, 0.5148642000000000 ] mass: 107.868200 - symbol: Ag # 19 coordinates: [ 0.6835957300000000, 0.1234458000000000, 0.0148642000000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.3164042700000000, 0.8765542000000000, 0.5148642000000000 ] mass: 107.868200 - symbol: Ag # 21 coordinates: [ 0.8089436400000000, 0.9336833200000000, 0.8418786900000000 ] mass: 107.868200 - symbol: Ag # 22 coordinates: [ 0.1910563600000000, 0.0663166800000000, 0.3418786900000000 ] mass: 107.868200 - symbol: Ag # 23 coordinates: [ 0.5000000000000000, 0.6569958100000000, 0.6385333000000000 ] mass: 107.868200 - symbol: Ag # 24 coordinates: [ 0.5000000000000000, 0.3430041900000000, 0.1385333000000000 ] mass: 107.868200 - symbol: Ag # 25 coordinates: [ 0.3164042700000000, 0.1234458000000000, 0.0148642000000000 ] mass: 107.868200 - symbol: Ag # 26 coordinates: [ 0.8089436400000000, 0.0663166800000000, 0.3418786900000000 ] mass: 107.868200 - symbol: Ag # 27 coordinates: [ 0.6910563600000000, 0.4336833200000000, 0.8418786900000000 ] mass: 107.868200 - symbol: Ag # 28 coordinates: [ 0.1835957300000000, 0.3765542000000000, 0.5148642000000000 ] mass: 107.868200 - symbol: Ag # 29 coordinates: [ 0.1835957300000000, 0.6234458000000000, 0.0148642000000000 ] mass: 107.868200 - symbol: Ag # 30 coordinates: [ 0.8164042700000000, 0.3765542000000000, 0.5148642000000000 ] mass: 107.868200 - symbol: Ag # 31 coordinates: [ 0.3089436400000000, 0.4336833200000000, 0.8418786900000000 ] mass: 107.868200 - symbol: Ag # 32 coordinates: [ 0.6910563600000000, 0.5663166800000000, 0.3418786900000000 ] mass: 107.868200 - symbol: Ag # 33 coordinates: [ 0.0000000000000000, 0.1569958100000000, 0.6385333000000000 ] mass: 107.868200 - symbol: Ag # 34 coordinates: [ 0.0000000000000000, 0.8430041900000000, 0.1385333000000000 ] mass: 107.868200 - symbol: Ag # 35 coordinates: [ 0.8164042700000000, 0.6234458000000000, 0.0148642000000000 ] mass: 107.868200 - symbol: Ag # 36 coordinates: [ 0.3089436400000000, 0.5663166800000000, 0.3418786900000000 ] mass: 107.868200 - symbol: Sb # 37 coordinates: [ 0.5000000000000000, 0.1709596800000000, 0.5880130099999999 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.5000000000000000, 0.8290403200000001, 0.0880130100000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.0000000000000000, 0.6709596799999999, 0.5880130099999999 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.0000000000000000, 0.3290403200000000, 0.0880130100000000 ] mass: 121.760000 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 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