Materials id 23326 / Ca4Cl6O / P6_3mc (186)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P6_3mc (186) / P 6c -2c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-23326-20180417.tar.lzma <./mp-23326-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23326/ `_
Phonon band structure
----------------------
.. image:: mp-23326-band.png
Phonon DOS
-----------
.. image:: mp-23326-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23326-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.9552469699999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.4776234800000001, 7.7554713700000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.7807844800000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3950849900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8950849900000000 ]
mass: 15.999400
- symbol: Cl # 3
coordinates: [ 0.8620704800000000, 0.1379295200000000, 0.1152247200000000 ]
mass: 35.453000
- symbol: Cl # 4
coordinates: [ 0.1379295200000000, 0.2758590300000000, 0.6152247199999999 ]
mass: 35.453000
- symbol: Cl # 5
coordinates: [ 0.7241409700000000, 0.8620704800000000, 0.6152247199999999 ]
mass: 35.453000
- symbol: Cl # 6
coordinates: [ 0.2758590300000000, 0.1379295200000000, 0.1152247200000000 ]
mass: 35.453000
- symbol: Cl # 7
coordinates: [ 0.8620704800000000, 0.7241409700000000, 0.1152247200000000 ]
mass: 35.453000
- symbol: Cl # 8
coordinates: [ 0.1379295200000000, 0.8620704800000000, 0.6152247199999999 ]
mass: 35.453000
- symbol: Cl # 9
coordinates: [ 0.4639210800000000, 0.5360789200000000, 0.2909755700000000 ]
mass: 35.453000
- symbol: Cl # 10
coordinates: [ 0.5360789200000000, 0.0721578500000000, 0.7909755700000000 ]
mass: 35.453000
- symbol: Cl # 11
coordinates: [ 0.9278421500000000, 0.4639210800000000, 0.7909755700000000 ]
mass: 35.453000
- symbol: Cl # 12
coordinates: [ 0.0721578500000000, 0.5360789200000000, 0.2909755700000000 ]
mass: 35.453000
- symbol: Cl # 13
coordinates: [ 0.4639210800000000, 0.9278421500000000, 0.2909755700000000 ]
mass: 35.453000
- symbol: Cl # 14
coordinates: [ 0.5360789200000000, 0.4639210800000000, 0.7909755700000000 ]
mass: 35.453000
- symbol: Ca # 15
coordinates: [ 0.8016586100000000, 0.1983413900000000, 0.5005890500000000 ]
mass: 40.078000
- symbol: Ca # 16
coordinates: [ 0.1983413900000000, 0.3966828000000000, 0.0005890500000000 ]
mass: 40.078000
- symbol: Ca # 17
coordinates: [ 0.6033172000000000, 0.8016586100000000, 0.0005890500000000 ]
mass: 40.078000
- symbol: Ca # 18
coordinates: [ 0.3966828000000000, 0.1983413900000000, 0.5005890500000000 ]
mass: 40.078000
- symbol: Ca # 19
coordinates: [ 0.8016586100000000, 0.6033172000000000, 0.5005890500000000 ]
mass: 40.078000
- symbol: Ca # 20
coordinates: [ 0.1983413900000000, 0.8016586100000000, 0.0005890500000000 ]
mass: 40.078000
- symbol: Ca # 21
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0730570100000000 ]
mass: 40.078000
- symbol: Ca # 22
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5730570100000000 ]
mass: 40.078000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
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