Materials id 8194 / Ba2GeP2 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-8194-20180417.tar.lzma <./mp-8194-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8194/ `_ Phonon band structure ---------------------- .. image:: mp-8194-band.png Phonon DOS ----------- .. image:: mp-8194-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8194-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.5126237400000004, 0.0000000000000000, 0.0107056700000000 ] # a - [ 0.0000000000000000, 9.4686578200000007, 0.0000000000000000 ] # b - [ -2.0582117599999998, 0.0000000000000000, 7.1659179300000000 ] # c points: - symbol: P # 1 coordinates: [ 0.7551627700000000, 0.0983831000000000, 0.8295370500000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.2448372300000000, 0.5983830999999999, 0.6704629500000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.2448372300000000, 0.9016169000000001, 0.1704629500000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.7551627700000000, 0.4016169000000000, 0.3295370500000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.7639806600000000, 0.5987420700000000, 0.8399662400000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.2360193400000000, 0.0987420700000000, 0.6600337600000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.2360193400000000, 0.4012579300000000, 0.1600337600000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.7639806600000000, 0.9012579300000000, 0.3399662400000000 ] mass: 30.973762 - symbol: Ge # 9 coordinates: [ 0.6439488799999999, 0.4678598100000000, 0.0254781900000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.3560511200000000, 0.9678598100000000, 0.4745218100000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.3560511200000000, 0.5321401900000000, 0.9745218100000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.6439488799999999, 0.0321401900000000, 0.5254781900000000 ] mass: 72.640000 - symbol: Ba # 13 coordinates: [ 0.4786873500000000, 0.3374634500000000, 0.5994833200000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.5213126500000000, 0.8374634500000000, 0.9005166800000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.5213126500000000, 0.6625365500000000, 0.4005166800000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.4786873500000000, 0.1625365500000000, 0.0994833200000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.9934290000000000, 0.1418400900000000, 0.2400642700000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.0065710000000000, 0.6418400900000000, 0.2599357300000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.0065710000000000, 0.8581599100000000, 0.7599357300000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.9934290000000000, 0.3581599100000000, 0.7400642700000000 ] mass: 137.327000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 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