Materials id 10341 / SrGeTeO6 / dtgq =================================================================== - Date page updated: 2015-11-24 - Space group type: P312 (149) / P 3 2 - Number of formula units (Z): 1 - Phonon raw data: :download:`mp-10341.tar.lzma <./mp-10341.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-10341/ `_ Phonon DOS ----------- .. image:: mp-10341-dos.png Thermal properties at constant volume -------------------------------------- .. image:: mp-10341-tprops.png Mode Gruneisen parameter ------------------------- .. image:: mp-10341-gruneisen.png Properties at 0GPa under quasi-harmonic approximation ----------------------------------------------------- .. image:: mp-10341-qha.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.0957771100000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ -2.5478885500000001, 4.4130724299999997, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 5.4172156999999999 ] # c points: - symbol: O # 1 coordinates: [ 0.3822226900000000, 0.0045400300000000, 0.2993216300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.6223173500000000, 0.6177773100000000, 0.2993216300000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.9954599700000000, 0.3776826500000000, 0.2993216300000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.3822226900000000, 0.3776826500000000, 0.7006783700000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.9954599700000000, 0.6177773100000000, 0.7006783700000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.6223173500000000, 0.0045400300000000, 0.7006783700000000 ] mass: 15.999400 - symbol: Ge # 7 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5000000000000000 ] mass: 72.640000 - symbol: Sr # 8 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 87.620000 - symbol: Te # 9 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ] mass: 127.600000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 Citation ----------- .. _the Materials Project: https://www.materialsproject.org/ .. _the Materials Project citation: https://materialsproject.org/citing The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`. License -------------- The contents of this web page are licensed under a `Creative Commons 4 Attribution.0 International License `_. .. image :: https://i.creativecommons.org/l/by/4.0/88x31.png :target: http://creativecommons.org/licenses/by/4.0/ :alt: license