Materials id 17698 / K6CdTe4 / 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-17698-20180417.tar.lzma <./mp-17698-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17698/ `_
Phonon band structure
----------------------
.. image:: mp-17698-band.png
Phonon DOS
-----------
.. image:: mp-17698-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17698-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 11.0174982000000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.5087491000000002, 9.5414333300000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.2923112099999994 ] # c
points:
- symbol: K # 1
coordinates: [ 0.0474891000000000, 0.5237445500000000, 0.0233797800000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.5237445500000000, 0.4762554500000000, 0.5233797800000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.5237445500000000, 0.0474891000000000, 0.5233797800000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.4762554500000000, 0.9525109000000000, 0.0233797800000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.4762554500000000, 0.5237445500000000, 0.0233797800000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.9525109000000000, 0.4762554500000000, 0.5233797800000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.1496680300000000, 0.2993360600000000, 0.7062035300000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.2993360600000000, 0.1496680300000000, 0.2062035300000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.8503319700000000, 0.1496680300000000, 0.2062035300000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.1496680300000000, 0.8503319700000000, 0.7062035300000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.7006639400000000, 0.8503319700000000, 0.7062035300000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.8503319700000000, 0.7006639400000000, 0.2062035300000000 ]
mass: 39.098300
- symbol: Cd # 13
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4025069000000000 ]
mass: 112.411000
- symbol: Cd # 14
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9025069000000000 ]
mass: 112.411000
- symbol: Te # 15
coordinates: [ 0.1909668100000000, 0.3819336100000000, 0.2983971000000000 ]
mass: 127.600000
- symbol: Te # 16
coordinates: [ 0.3819336100000000, 0.1909668100000000, 0.7983971000000000 ]
mass: 127.600000
- symbol: Te # 17
coordinates: [ 0.8090331900000000, 0.1909668100000000, 0.7983971000000000 ]
mass: 127.600000
- symbol: Te # 18
coordinates: [ 0.1909668100000000, 0.8090331900000000, 0.2983971000000000 ]
mass: 127.600000
- symbol: Te # 19
coordinates: [ 0.6180663900000000, 0.8090331900000000, 0.2983971000000000 ]
mass: 127.600000
- symbol: Te # 20
coordinates: [ 0.8090331900000000, 0.6180663900000000, 0.7983971000000000 ]
mass: 127.600000
- symbol: Te # 21
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7480318900000000 ]
mass: 127.600000
- symbol: Te # 22
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2480318900000000 ]
mass: 127.600000
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