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