Materials id 24142 / MgAlH4O2F5 / Imma (74) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Imma (74) / -I 2b 2 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-24142-20180417.tar.lzma <./mp-24142-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-24142/ `_ Phonon band structure ---------------------- .. image:: mp-24142-band.png Phonon DOS ----------- .. image:: mp-24142-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-24142-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 10.3384861499999996, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 7.1247597899999997, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 6.4435230099999998 ] # c points: - symbol: H # 1 coordinates: [ 0.3421427100000000, 0.1399723800000000, 0.1334209800000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.1578572900000000, 0.8600276200000000, 0.6334209800000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.1578572900000000, 0.1399723800000000, 0.3665790200000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.3421427100000000, 0.8600276200000000, 0.8665790200000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.3421427100000000, 0.3600276200000000, 0.1334209800000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.3421427100000000, 0.6399723800000000, 0.8665790200000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.1578572900000000, 0.3600276200000000, 0.3665790200000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.1578572900000000, 0.6399723800000000, 0.6334209800000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.8421427100000000, 0.6399723800000000, 0.6334209800000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.6578572900000000, 0.3600276200000000, 0.1334209800000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.6578572900000000, 0.6399723800000000, 0.8665790200000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.8421427100000000, 0.3600276200000000, 0.3665790200000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.8421427100000000, 0.8600276200000000, 0.6334209800000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.8421427100000000, 0.1399723800000000, 0.3665790200000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.6578572900000000, 0.8600276200000000, 0.8665790200000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.6578572900000000, 0.1399723800000000, 0.1334209800000000 ] mass: 1.007940 - symbol: O # 17 coordinates: [ 0.1795092200000000, 0.7500000000000000, 0.5468261900000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.6795092200000000, 0.7500000000000000, 0.9531738100000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.8204907800000000, 0.7500000000000000, 0.5468261900000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.3204907800000000, 0.7500000000000000, 0.9531738100000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.6795092200000000, 0.2500000000000000, 0.0468261900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.1795092200000000, 0.2500000000000000, 0.4531738100000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.3204907800000000, 0.2500000000000000, 0.0468261900000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.8204907800000000, 0.2500000000000000, 0.4531738100000000 ] mass: 15.999400 - symbol: F # 25 coordinates: [ 0.3762219500000000, 0.0423345800000000, 0.6922857400000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.9294400400000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.5705599600000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.3762219500000000, 0.9576654200000000, 0.3077142600000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.1237780500000000, 0.5423345800000000, 0.1922857400000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.1237780500000000, 0.9576654200000000, 0.1922857400000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.3762219500000000, 0.5423345800000000, 0.3077142600000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.1237780500000000, 0.4576654200000000, 0.8077142600000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.1237780500000000, 0.0423345800000000, 0.8077142600000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.3762219500000000, 0.4576654200000000, 0.6922857400000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.8762219500000000, 0.5423345800000000, 0.1922857400000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.4294400400000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.0705599600000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.8762219500000000, 0.4576654200000000, 0.8077142600000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.6237780500000000, 0.0423345800000000, 0.6922857400000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.6237780500000000, 0.4576654200000000, 0.6922857400000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.8762219500000000, 0.0423345800000000, 0.8077142600000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.6237780500000000, 0.9576654200000000, 0.3077142600000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.6237780500000000, 0.5423345800000000, 0.3077142600000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.8762219500000000, 0.9576654200000000, 0.1922857400000000 ] mass: 18.998403 - symbol: Mg # 45 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ] mass: 24.305000 - symbol: Mg # 46 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ] mass: 24.305000 - symbol: Mg # 47 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ] mass: 24.305000 - symbol: Mg # 48 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ] mass: 24.305000 - symbol: Al # 49 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 26.981539 - symbol: Al # 50 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 26.981539 - symbol: Al # 51 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 26.981539 - symbol: Al # 52 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] 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 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 - 49 - 50 - 51 - 52 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