Materials id 18619 / Na2Ge2Se5 / Cmcm (63) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cmcm (63) / -C 2c 2 - Number of formula units (Z): 8 - Phonon raw data: :download:`mp-18619-20180417.tar.lzma <./mp-18619-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-18619/ `_ Phonon band structure ---------------------- .. image:: mp-18619-band.png Phonon DOS ----------- .. image:: mp-18619-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-18619-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 13.3976158499999993, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 13.3610180700000001, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 10.9458252199999997 ] # c points: - symbol: Na # 1 coordinates: [ 0.1786533700000000, 0.2428323800000000, 0.7500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.8213466300000000, 0.7571676200000000, 0.2500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.8213466300000000, 0.2428323800000000, 0.7500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.1786533700000000, 0.7571676200000000, 0.2500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.6432757099999999, 0.5000000000000000, 0.5000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.3567242900000000, 0.5000000000000000, 0.0000000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.3567242900000000, 0.5000000000000000, 0.5000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.6432757099999999, 0.5000000000000000, 0.0000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.6786533700000000, 0.7428323800000000, 0.7500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.3213466300000000, 0.2571676200000000, 0.2500000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.3213466300000000, 0.7428323800000000, 0.7500000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.6786533700000000, 0.2571676200000000, 0.2500000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.1432757100000000, 0.0000000000000000, 0.5000000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.8567242900000001, 0.0000000000000000, 0.0000000000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.8567242900000001, 0.0000000000000000, 0.5000000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.1432757100000000, 0.0000000000000000, 0.0000000000000000 ] mass: 22.989769 - symbol: Ge # 17 coordinates: [ 0.1385008500000000, 0.5403320800000000, 0.7500000000000000 ] mass: 72.640000 - symbol: Ge # 18 coordinates: [ 0.8614991500000000, 0.4596679200000000, 0.2500000000000000 ] mass: 72.640000 - symbol: Ge # 19 coordinates: [ 0.8614991500000000, 0.5403320800000000, 0.7500000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.1385008500000000, 0.4596679200000000, 0.2500000000000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.0000000000000000, 0.7414749100000000, 0.9232021400000000 ] mass: 72.640000 - symbol: Ge # 22 coordinates: [ 0.0000000000000000, 0.2585250900000000, 0.4232021400000000 ] mass: 72.640000 - symbol: Ge # 23 coordinates: [ 0.0000000000000000, 0.7414749100000000, 0.5767978600000000 ] mass: 72.640000 - symbol: Ge # 24 coordinates: [ 0.0000000000000000, 0.2585250900000000, 0.0767978600000000 ] mass: 72.640000 - symbol: Ge # 25 coordinates: [ 0.6385008500000000, 0.0403320800000000, 0.7500000000000000 ] mass: 72.640000 - symbol: Ge # 26 coordinates: [ 0.3614991500000000, 0.9596679200000000, 0.2500000000000000 ] mass: 72.640000 - symbol: Ge # 27 coordinates: [ 0.3614991500000000, 0.0403320800000000, 0.7500000000000000 ] mass: 72.640000 - symbol: Ge # 28 coordinates: [ 0.6385008500000000, 0.9596679200000000, 0.2500000000000000 ] mass: 72.640000 - symbol: Ge # 29 coordinates: [ 0.5000000000000000, 0.2414749100000000, 0.9232021400000000 ] mass: 72.640000 - symbol: Ge # 30 coordinates: [ 0.5000000000000000, 0.7585250900000000, 0.4232021400000000 ] mass: 72.640000 - symbol: Ge # 31 coordinates: [ 0.5000000000000000, 0.2414749100000000, 0.5767978600000000 ] mass: 72.640000 - symbol: Ge # 32 coordinates: [ 0.5000000000000000, 0.7585250900000000, 0.0767978600000000 ] mass: 72.640000 - symbol: Se # 33 coordinates: [ 0.2832992100000000, 0.5518195299999999, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.7167007900000000, 0.4481804700000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.7167007900000000, 0.5518195299999999, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.2832992100000000, 0.4481804700000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.0000000000000000, 0.8437612200000000, 0.0918668600000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.0000000000000000, 0.1562387800000000, 0.5918668600000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.0000000000000000, 0.8437612200000000, 0.4081331400000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.0000000000000000, 0.1562387800000000, 0.9081331400000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.0000000000000000, 0.8474258700000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.0000000000000000, 0.1525741300000000, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.8519319200000000, 0.3572630900000000, 0.0711250000000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.1480680800000000, 0.6427369100000000, 0.5711250000000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.1480680800000000, 0.3572630900000000, 0.4288750000000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.8519319200000000, 0.6427369100000000, 0.9288750000000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.1480680800000000, 0.6427369100000000, 0.9288750000000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.8519319200000000, 0.3572630900000000, 0.4288750000000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.8519319200000000, 0.6427369100000000, 0.5711250000000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.1480680800000000, 0.3572630900000000, 0.0711250000000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.0000000000000000, 0.4305413000000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.0000000000000000, 0.5694587000000000, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.7832992100000000, 0.0518195300000000, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.2167007900000000, 0.9481804700000001, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.2167007900000000, 0.0518195300000000, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.7832992100000000, 0.9481804700000001, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.5000000000000000, 0.3437612200000000, 0.0918668600000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.5000000000000000, 0.6562387800000000, 0.5918668600000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.5000000000000000, 0.3437612200000000, 0.4081331400000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.5000000000000000, 0.6562387800000000, 0.9081331400000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.5000000000000000, 0.3474258700000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.5000000000000000, 0.6525741300000000, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.3519319200000000, 0.8572630900000000, 0.0711250000000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.6480680800000000, 0.1427369100000000, 0.5711250000000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.6480680800000000, 0.8572630900000000, 0.4288750000000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.3519319200000000, 0.1427369100000000, 0.9288750000000000 ] mass: 78.960000 - symbol: Se # 67 coordinates: [ 0.6480680800000000, 0.1427369100000000, 0.9288750000000000 ] mass: 78.960000 - symbol: Se # 68 coordinates: [ 0.3519319200000000, 0.8572630900000000, 0.4288750000000000 ] mass: 78.960000 - symbol: Se # 69 coordinates: [ 0.3519319200000000, 0.1427369100000000, 0.5711250000000000 ] mass: 78.960000 - symbol: Se # 70 coordinates: [ 0.6480680800000000, 0.8572630900000000, 0.0711250000000000 ] mass: 78.960000 - symbol: Se # 71 coordinates: [ 0.5000000000000000, 0.9305413000000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 72 coordinates: [ 0.5000000000000000, 0.0694587000000000, 0.2500000000000000 ] mass: 78.960000 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 - 57 - 58 - 59 - 60 - 61 - 62 - 63 - 64 - 65 - 66 - 67 - 68 - 69 - 70 - 71 - 72 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