Materials id 22988 / CsGeCl3 / R3m (160)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R3m (160) / R 3 -2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-22988-20180417.tar.lzma <./mp-22988-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22988/ `_
Phonon band structure
----------------------
.. image:: mp-22988-band.png
Phonon DOS
-----------
.. image:: mp-22988-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-22988-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.4783204000000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.7391602000000002, 6.4764154400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.1957911699999997 ] # c
points:
- symbol: Cl # 1
coordinates: [ 0.8432213600000000, 0.1567786400000000, 0.6508989200000000 ]
mass: 35.453000
- symbol: Cl # 2
coordinates: [ 0.8432213600000000, 0.6864427100000000, 0.6508989200000000 ]
mass: 35.453000
- symbol: Cl # 3
coordinates: [ 0.3135572900000000, 0.1567786400000000, 0.6508989200000000 ]
mass: 35.453000
- symbol: Cl # 4
coordinates: [ 0.5098880200000000, 0.4901119800000000, 0.9842322500000000 ]
mass: 35.453000
- symbol: Cl # 5
coordinates: [ 0.5098880200000000, 0.0197760500000000, 0.9842322500000000 ]
mass: 35.453000
- symbol: Cl # 6
coordinates: [ 0.9802239500000000, 0.4901119800000000, 0.9842322500000000 ]
mass: 35.453000
- symbol: Cl # 7
coordinates: [ 0.1765546900000000, 0.8234453100000000, 0.3175655900000000 ]
mass: 35.453000
- symbol: Cl # 8
coordinates: [ 0.1765546900000000, 0.3531093800000000, 0.3175655900000000 ]
mass: 35.453000
- symbol: Cl # 9
coordinates: [ 0.6468906200000000, 0.8234453100000000, 0.3175655900000000 ]
mass: 35.453000
- symbol: Ge # 10
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5078316000000000 ]
mass: 72.640000
- symbol: Ge # 11
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8411649400000000 ]
mass: 72.640000
- symbol: Ge # 12
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1744982700000000 ]
mass: 72.640000
- symbol: Cs # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9954716200000000 ]
mass: 132.905452
- symbol: Cs # 14
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3288049500000000 ]
mass: 132.905452
- symbol: Cs # 15
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6621382800000000 ]
mass: 132.905452
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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