Materials id 15433 / K2Ga2Sb3 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 8 - Phonon raw data: :download:`mp-15433-20180417.tar.lzma <./mp-15433-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-15433/ `_ Phonon band structure ---------------------- .. image:: mp-15433-band.png Phonon DOS ----------- .. image:: mp-15433-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-15433-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 14.7822385900000004, 0.0000000000000000, 0.0094330200000000 ] # a - [ 0.0000000000000000, 7.1381320700000002, 0.0000000000000000 ] # b - [ -0.1380216700000000, 0.0000000000000000, 16.5876048900000015 ] # c points: - symbol: K # 1 coordinates: [ 0.1435617400000000, 0.0201331400000000, 0.9910354099999999 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.8564382600000000, 0.5201331400000000, 0.5089645900000001 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.8564382600000000, 0.9798668600000000, 0.0089645900000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.1435617400000000, 0.4798668600000000, 0.4910354100000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.6526838000000000, 0.4641243000000000, 0.0211324200000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.3473162000000000, 0.9641243000000000, 0.4788675800000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.3473162000000000, 0.5358757000000000, 0.9788675800000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.6526838000000000, 0.0358757000000000, 0.5211324200000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.9267746900000000, 0.4757434200000000, 0.1122694000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.0732253100000000, 0.9757434200000000, 0.3877306000000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.0732253100000000, 0.5242565800000000, 0.8877306000000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.9267746900000000, 0.0242565800000000, 0.6122694000000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.4429573400000000, 0.0394868600000000, 0.8941304100000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.5570426600000000, 0.5394868600000000, 0.6058695900000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.5570426600000000, 0.9605131400000000, 0.1058695900000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.4429573400000000, 0.4605131400000000, 0.3941304100000000 ] mass: 39.098300 - symbol: Ga # 17 coordinates: [ 0.6844858300000000, 0.7146710400000000, 0.8328144400000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.3155141700000000, 0.2146710400000000, 0.6671855600000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.3155141700000000, 0.2853289600000000, 0.1671855600000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.6844858300000000, 0.7853289600000000, 0.3328144400000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.0915230800000000, 0.2106724700000000, 0.7305223300000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.9084769200000000, 0.7106724700000000, 0.7694776700000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.9084769200000000, 0.7893275300000000, 0.2694776700000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.0915230800000000, 0.2893275300000000, 0.2305223300000000 ] mass: 69.723000 - symbol: Ga # 25 coordinates: [ 0.8189747400000000, 0.2291172300000000, 0.8251556700000000 ] mass: 69.723000 - symbol: Ga # 26 coordinates: [ 0.1810252600000000, 0.7291172299999999, 0.6748443300000000 ] mass: 69.723000 - symbol: Ga # 27 coordinates: [ 0.1810252600000000, 0.7708827700000001, 0.1748443300000000 ] mass: 69.723000 - symbol: Ga # 28 coordinates: [ 0.8189747400000000, 0.2708827700000000, 0.3251556700000000 ] mass: 69.723000 - symbol: Ga # 29 coordinates: [ 0.5920681700000000, 0.2317000100000000, 0.7592758200000000 ] mass: 69.723000 - symbol: Ga # 30 coordinates: [ 0.4079318300000000, 0.7317000100000000, 0.7407241800000000 ] mass: 69.723000 - symbol: Ga # 31 coordinates: [ 0.4079318300000000, 0.7682999900000000, 0.2407241800000000 ] mass: 69.723000 - symbol: Ga # 32 coordinates: [ 0.5920681700000000, 0.2682999900000000, 0.2592758200000000 ] mass: 69.723000 - symbol: Sb # 33 coordinates: [ 0.9750765500000000, 0.0332568100000000, 0.8282436500000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.0249234500000000, 0.5332568100000000, 0.6717563500000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.0249234500000000, 0.9667431900000000, 0.1717563500000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.9750765500000000, 0.4667431900000000, 0.3282436500000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.8363286900000000, 0.5528578500000000, 0.9020907900000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.1636713100000000, 0.0528578500000000, 0.5979092100000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.1636713100000000, 0.4471421500000000, 0.0979092100000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.8363286900000000, 0.9471421500000000, 0.4020907900000000 ] mass: 121.760000 - symbol: Sb # 41 coordinates: [ 0.6703361500000000, 0.0613816600000000, 0.8880093000000000 ] mass: 121.760000 - symbol: Sb # 42 coordinates: [ 0.3296638500000000, 0.5613816600000000, 0.6119907000000000 ] mass: 121.760000 - symbol: Sb # 43 coordinates: [ 0.3296638500000000, 0.9386183400000000, 0.1119907000000000 ] mass: 121.760000 - symbol: Sb # 44 coordinates: [ 0.6703361500000000, 0.4386183400000000, 0.3880093000000000 ] mass: 121.760000 - symbol: Sb # 45 coordinates: [ 0.7491172900000000, 0.1821617100000000, 0.1794047400000000 ] mass: 121.760000 - symbol: Sb # 46 coordinates: [ 0.2508827100000000, 0.6821617100000000, 0.3205952600000000 ] mass: 121.760000 - symbol: Sb # 47 coordinates: [ 0.2508827100000000, 0.8178382900000000, 0.8205952600000000 ] mass: 121.760000 - symbol: Sb # 48 coordinates: [ 0.7491172900000000, 0.3178382900000000, 0.6794047400000000 ] mass: 121.760000 - symbol: Sb # 49 coordinates: [ 0.5241580800000000, 0.5324914700000000, 0.8360462300000000 ] mass: 121.760000 - symbol: Sb # 50 coordinates: [ 0.4758419200000000, 0.0324914700000000, 0.6639537700000000 ] mass: 121.760000 - symbol: Sb # 51 coordinates: [ 0.4758419200000000, 0.4675085300000000, 0.1639537700000000 ] mass: 121.760000 - symbol: Sb # 52 coordinates: [ 0.5241580800000000, 0.9675085300000000, 0.3360462300000000 ] mass: 121.760000 - symbol: Sb # 53 coordinates: [ 0.7519787800000000, 0.7793261300000000, 0.1841068700000000 ] mass: 121.760000 - symbol: Sb # 54 coordinates: [ 0.2480212200000000, 0.2793261300000000, 0.3158931300000000 ] mass: 121.760000 - symbol: Sb # 55 coordinates: [ 0.2480212200000000, 0.2206738700000000, 0.8158931300000000 ] mass: 121.760000 - symbol: Sb # 56 coordinates: [ 0.7519787800000000, 0.7206738700000000, 0.6841068700000000 ] 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 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 - 49 - 50 - 51 - 52 - 53 - 54 - 55 - 56 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