Materials id 23065 / CsCu2Cl3 / Cmcm (63)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23065-20180417.tar.lzma <./mp-23065-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23065/ `_
Phonon band structure
----------------------
.. image:: mp-23065-band.png
Phonon DOS
-----------
.. image:: mp-23065-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23065-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.6590419399999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.9479992700000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.1604450999999996 ] # c
points:
- symbol: Cl # 1
coordinates: [ 0.5000000000000000, 0.3962619300000000, 0.2500000000000000 ]
mass: 35.453000
- symbol: Cl # 2
coordinates: [ 0.5000000000000000, 0.6037380700000000, 0.7500000000000000 ]
mass: 35.453000
- symbol: Cl # 3
coordinates: [ 0.2824927400000000, 0.1249927600000000, 0.2500000000000000 ]
mass: 35.453000
- symbol: Cl # 4
coordinates: [ 0.7175072600000000, 0.8750072400000000, 0.7500000000000000 ]
mass: 35.453000
- symbol: Cl # 5
coordinates: [ 0.7175072600000000, 0.1249927600000000, 0.2500000000000000 ]
mass: 35.453000
- symbol: Cl # 6
coordinates: [ 0.2824927400000000, 0.8750072400000000, 0.7500000000000000 ]
mass: 35.453000
- symbol: Cl # 7
coordinates: [ 0.0000000000000000, 0.8962619300000000, 0.2500000000000000 ]
mass: 35.453000
- symbol: Cl # 8
coordinates: [ 0.0000000000000000, 0.1037380700000000, 0.7500000000000000 ]
mass: 35.453000
- symbol: Cl # 9
coordinates: [ 0.7824927400000000, 0.6249927600000000, 0.2500000000000000 ]
mass: 35.453000
- symbol: Cl # 10
coordinates: [ 0.2175072600000000, 0.3750072400000000, 0.7500000000000000 ]
mass: 35.453000
- symbol: Cl # 11
coordinates: [ 0.2175072600000000, 0.6249927600000000, 0.2500000000000000 ]
mass: 35.453000
- symbol: Cl # 12
coordinates: [ 0.7824927400000000, 0.3750072400000000, 0.7500000000000000 ]
mass: 35.453000
- symbol: Cu # 13
coordinates: [ 0.1712533700000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 14
coordinates: [ 0.8287466300000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 15
coordinates: [ 0.8287466300000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 16
coordinates: [ 0.1712533700000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 17
coordinates: [ 0.6712533700000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 18
coordinates: [ 0.3287466300000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 19
coordinates: [ 0.3287466300000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 20
coordinates: [ 0.6712533700000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cs # 21
coordinates: [ 0.5000000000000000, 0.8069339500000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 22
coordinates: [ 0.5000000000000000, 0.1930660500000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 23
coordinates: [ 0.0000000000000000, 0.3069339500000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 24
coordinates: [ 0.0000000000000000, 0.6930660500000000, 0.7500000000000000 ]
mass: 132.905452
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
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