Materials id 17283 / K3NbSe4 / 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-17283-20180417.tar.lzma <./mp-17283-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17283/ `_ Phonon band structure ---------------------- .. image:: mp-17283-band.png Phonon DOS ----------- .. image:: mp-17283-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17283-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.6100993300000006, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 11.0043968200000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 9.6948286899999996 ] # c points: - symbol: K # 1 coordinates: [ 0.3696553600000000, 0.7500000000000000, 0.5867869500000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.1303446400000000, 0.2500000000000000, 0.0867869500000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.6303446400000000, 0.2500000000000000, 0.4132130500000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.8696553600000000, 0.7500000000000000, 0.9132130500000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.9431146000000000, 0.4532508500000000, 0.7063298099999999 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.4431146000000000, 0.0467491500000000, 0.7936701900000001 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.5568854000000000, 0.5467491500000000, 0.2063298100000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.0568854000000000, 0.9532508500000000, 0.2936701900000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.0568854000000000, 0.5467491500000000, 0.2936701900000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.5568854000000000, 0.9532508500000000, 0.2063298100000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.4431146000000000, 0.4532508500000000, 0.7936701900000001 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.9431146000000000, 0.0467491500000000, 0.7063298099999999 ] mass: 39.098300 - symbol: Se # 13 coordinates: [ 0.3375649700000000, 0.4303462600000000, 0.4475129100000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.6624350300000000, 0.9303462600000000, 0.5524870900000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.8375649700000000, 0.0696537400000000, 0.0524870900000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.1624350300000000, 0.5696537400000000, 0.9475129100000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.0143966900000000, 0.7500000000000000, 0.5860384000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.5143966900000000, 0.7500000000000000, 0.9139616000000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.4856033100000000, 0.2500000000000000, 0.0860384000000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.9856033100000000, 0.2500000000000000, 0.4139616000000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.8083616500000000, 0.7500000000000000, 0.2389229200000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.3083616500000000, 0.7500000000000000, 0.2610770800000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.6916383500000000, 0.2500000000000000, 0.7389229200000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.1916383500000000, 0.2500000000000000, 0.7610770800000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.6624350300000000, 0.5696537400000000, 0.5524870900000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.1624350300000000, 0.9303462600000000, 0.9475129100000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.8375649700000000, 0.4303462600000000, 0.0524870900000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.3375649700000000, 0.0696537400000000, 0.4475129100000000 ] mass: 78.960000 - symbol: Nb # 29 coordinates: [ 0.2149963600000000, 0.2500000000000000, 0.5146634300000000 ] mass: 92.906380 - symbol: Nb # 30 coordinates: [ 0.7149963600000000, 0.2500000000000000, 0.9853365700000000 ] mass: 92.906380 - symbol: Nb # 31 coordinates: [ 0.2850036400000000, 0.7500000000000000, 0.0146634300000000 ] mass: 92.906380 - symbol: Nb # 32 coordinates: [ 0.7850036400000000, 0.7500000000000000, 0.4853365700000000 ] mass: 92.906380 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 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