Materials id 8753 / K4HgP2 / R-3m (166) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R-3m (166) / -R 3 2" - Number of formula units (Z): 3 - Phonon raw data: :download:`mp-8753-20180417.tar.lzma <./mp-8753-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8753/ `_ Phonon band structure ---------------------- .. image:: mp-8753-band.png Phonon DOS ----------- .. image:: mp-8753-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8753-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.6233400099999997, 0.0000000000000000, 0.0000000000000000 ] # a - [ -2.8116699999999999, 4.8699553000000000, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 26.9247651200000000 ] # c points: - symbol: P # 1 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0886747700000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2446585600000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4220081100000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5779918900000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7553414400000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9113252300000000 ] mass: 30.973762 - symbol: K # 7 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2075455100000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1257878200000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0568679300000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2764654000000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5408788400000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4591211600000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3902012600000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6097987400000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8742121800000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7924544900000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7235346000000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9431320700000000 ] mass: 39.098300 - symbol: Hg # 19 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ] mass: 200.590000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 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