Materials id 3081 / BeAl2O4 / 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-3081-20180417.tar.lzma <./mp-3081-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-3081/ `_ Phonon band structure ---------------------- .. image:: mp-3081-band.png Phonon DOS ----------- .. image:: mp-3081-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-3081-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.4233532600000007, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 5.4872019400000003, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 4.4355023300000003 ] # c points: - symbol: Be # 1 coordinates: [ 0.4074938200000000, 0.2500000000000000, 0.5670277000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.5925061800000000, 0.7500000000000000, 0.4329723000000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.9074938200000000, 0.2500000000000000, 0.9329723000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.0925061800000000, 0.7500000000000000, 0.0670277000000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.6635004500000000, 0.5156439400000000, 0.2564302900000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.8364995500000000, 0.4843560600000000, 0.7564302899999999 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.3364995500000000, 0.0156439400000000, 0.7435697100000001 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.1635004500000000, 0.9843560600000000, 0.2435697100000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.8364995500000000, 0.0156439400000000, 0.7564302899999999 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.3364995500000000, 0.4843560600000000, 0.7435697100000001 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.6635004500000000, 0.9843560600000000, 0.2564302900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1635004500000000, 0.5156439400000000, 0.2435697100000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.0904068800000000, 0.7500000000000000, 0.7131402600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.4095931200000000, 0.2500000000000000, 0.2131402600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.9095931200000000, 0.2500000000000000, 0.2868597400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.5904068800000000, 0.7500000000000000, 0.7868597400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.4333233800000000, 0.7500000000000000, 0.2595778500000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.0666766200000000, 0.2500000000000000, 0.7595778500000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.5666766200000000, 0.2500000000000000, 0.7404221500000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.9333233800000000, 0.7500000000000000, 0.2404221500000000 ] mass: 15.999400 - symbol: Al # 21 coordinates: [ 0.7725446900000000, 0.7500000000000000, 0.9946796700000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.7274553100000000, 0.2500000000000000, 0.4946796700000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.2274553100000000, 0.2500000000000000, 0.0053203300000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.2725446900000000, 0.7500000000000000, 0.5053203300000000 ] mass: 26.981539 - symbol: Al # 25 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 26.981539 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 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