Materials id 23751 / CsMgH3 / R-3m (166) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R-3m (166) / -R 3 2" - Number of formula units (Z): 9 - Phonon raw data: :download:`mp-23751-20180417.tar.lzma <./mp-23751-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-23751/ `_ Phonon band structure ---------------------- .. image:: mp-23751-band.png Phonon DOS ----------- .. image:: mp-23751-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-23751-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.1332391299999998, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.0666195699999999, 5.3115408999999998, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 22.0859348000000004 ] # c points: - symbol: H # 1 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.5271046500000000, 0.4728953500000000, 0.7740321900000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.9457907100000000, 0.4728953500000000, 0.7740321900000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.5271046500000000, 0.0542092900000000, 0.7740321900000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.8062286900000000, 0.6124573700000000, 0.8926344800000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.3875426300000000, 0.1937713100000000, 0.8926344800000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.8062286900000000, 0.1937713100000000, 0.8926344800000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.1666666700000000, 0.8333333300000000, 0.3333333300000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.6666666700000000, 0.8333333300000000, 0.3333333300000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.1666666700000000, 0.3333333300000000, 0.3333333300000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.1937713100000000, 0.8062286900000000, 0.1073655200000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.6124573700000000, 0.8062286900000000, 0.1073655200000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.1937713100000000, 0.3875426300000000, 0.1073655200000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.4728953500000000, 0.9457907100000000, 0.2259678100000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.0542092900000000, 0.5271046500000000, 0.2259678100000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.4728953500000000, 0.5271046500000000, 0.2259678100000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.8333333300000000, 0.1666666700000000, 0.6666666700000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.3333333300000000, 0.1666666700000000, 0.6666666700000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.8333333300000000, 0.6666666700000000, 0.6666666700000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.8604379800000000, 0.1395620200000000, 0.4406988600000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.2791240400000000, 0.1395620200000000, 0.4406988600000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.8604379800000000, 0.7208759600000000, 0.4406988600000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.1395620200000000, 0.2791240400000000, 0.5593011400000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.7208759600000000, 0.8604379800000000, 0.5593011400000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.1395620200000000, 0.8604379800000000, 0.5593011400000000 ] mass: 1.007940 - symbol: Mg # 28 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ] mass: 24.305000 - symbol: Mg # 29 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9547178200000001 ] mass: 24.305000 - symbol: Mg # 30 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7119488400000000 ] mass: 24.305000 - symbol: Mg # 31 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ] mass: 24.305000 - symbol: Mg # 32 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2880511600000000 ] mass: 24.305000 - symbol: Mg # 33 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0452821800000000 ] mass: 24.305000 - symbol: Mg # 34 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 24.305000 - symbol: Mg # 35 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6213844900000000 ] mass: 24.305000 - symbol: Mg # 36 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3786155100000000 ] mass: 24.305000 - symbol: Cs # 37 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ] mass: 132.905452 - symbol: Cs # 38 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7860443100000000 ] mass: 132.905452 - symbol: Cs # 39 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8806223500000000 ] mass: 132.905452 - symbol: Cs # 40 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 132.905452 - symbol: Cs # 41 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1193776500000000 ] mass: 132.905452 - symbol: Cs # 42 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2139556900000000 ] mass: 132.905452 - symbol: Cs # 43 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ] mass: 132.905452 - symbol: Cs # 44 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4527109800000000 ] mass: 132.905452 - symbol: Cs # 45 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5472890200000000 ] mass: 132.905452 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 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