Materials id 18531 / K2Cd3Te4 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-18531-20180417.tar.lzma <./mp-18531-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18531/ `_
Phonon band structure
----------------------
.. image:: mp-18531-band.png
Phonon DOS
-----------
.. image:: mp-18531-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-18531-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 15.0304993699999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.3201473400000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.2788946799999996 ] # c
points:
- symbol: K # 1
coordinates: [ 0.5361624100000000, 0.2500000000000000, 0.9748762500000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.9638375900000000, 0.7500000000000000, 0.4748762500000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.0361624100000000, 0.2500000000000000, 0.5251237500000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.4638375900000000, 0.7500000000000000, 0.0251237500000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: Cd # 9
coordinates: [ 0.2578744800000000, 0.5979173200000000, 0.3398270400000000 ]
mass: 112.411000
- symbol: Cd # 10
coordinates: [ 0.7009050600000000, 0.7500000000000000, 0.7312983100000000 ]
mass: 112.411000
- symbol: Cd # 11
coordinates: [ 0.7578744800000000, 0.9020826800000000, 0.1601729600000000 ]
mass: 112.411000
- symbol: Cd # 12
coordinates: [ 0.7421255200000000, 0.0979173200000000, 0.6601729600000000 ]
mass: 112.411000
- symbol: Cd # 13
coordinates: [ 0.2578744800000000, 0.9020826800000000, 0.3398270400000000 ]
mass: 112.411000
- symbol: Cd # 14
coordinates: [ 0.2421255200000000, 0.0979173200000000, 0.8398270400000000 ]
mass: 112.411000
- symbol: Cd # 15
coordinates: [ 0.7421255200000000, 0.4020826800000000, 0.6601729600000000 ]
mass: 112.411000
- symbol: Cd # 16
coordinates: [ 0.7578744800000000, 0.5979173200000000, 0.1601729600000000 ]
mass: 112.411000
- symbol: Cd # 17
coordinates: [ 0.2009050600000000, 0.7500000000000000, 0.7687016900000000 ]
mass: 112.411000
- symbol: Cd # 18
coordinates: [ 0.2990949400000000, 0.2500000000000000, 0.2687016900000000 ]
mass: 112.411000
- symbol: Cd # 19
coordinates: [ 0.7990949400000000, 0.2500000000000000, 0.2312983100000000 ]
mass: 112.411000
- symbol: Cd # 20
coordinates: [ 0.2421255200000000, 0.4020826800000000, 0.8398270400000000 ]
mass: 112.411000
- symbol: Te # 21
coordinates: [ 0.1342066600000000, 0.2500000000000000, 0.0780584600000000 ]
mass: 127.600000
- symbol: Te # 22
coordinates: [ 0.6342066600000000, 0.2500000000000000, 0.4219415400000000 ]
mass: 127.600000
- symbol: Te # 23
coordinates: [ 0.8657933400000000, 0.7500000000000000, 0.9219415399999999 ]
mass: 127.600000
- symbol: Te # 24
coordinates: [ 0.3657933400000000, 0.7500000000000000, 0.5780584600000001 ]
mass: 127.600000
- symbol: Te # 25
coordinates: [ 0.6444367400000000, 0.7500000000000000, 0.3679392200000000 ]
mass: 127.600000
- symbol: Te # 26
coordinates: [ 0.8555632600000000, 0.2500000000000000, 0.8679392200000000 ]
mass: 127.600000
- symbol: Te # 27
coordinates: [ 0.3555632600000000, 0.2500000000000000, 0.6320607800000000 ]
mass: 127.600000
- symbol: Te # 28
coordinates: [ 0.1444367400000000, 0.7500000000000000, 0.1320607800000000 ]
mass: 127.600000
- symbol: Te # 29
coordinates: [ 0.6323214700000001, 0.5329736100000000, 0.8902184000000000 ]
mass: 127.600000
- symbol: Te # 30
coordinates: [ 0.8676785299999999, 0.4670263900000000, 0.3902184000000000 ]
mass: 127.600000
- symbol: Te # 31
coordinates: [ 0.3676785300000000, 0.0329736100000000, 0.1097816000000000 ]
mass: 127.600000
- symbol: Te # 32
coordinates: [ 0.1323214700000000, 0.9670263900000000, 0.6097816000000000 ]
mass: 127.600000
- symbol: Te # 33
coordinates: [ 0.3676785300000000, 0.4670263900000000, 0.1097816000000000 ]
mass: 127.600000
- symbol: Te # 34
coordinates: [ 0.1323214700000000, 0.5329736100000000, 0.6097816000000000 ]
mass: 127.600000
- symbol: Te # 35
coordinates: [ 0.6323214700000001, 0.9670263900000000, 0.8902184000000000 ]
mass: 127.600000
- symbol: Te # 36
coordinates: [ 0.8676785299999999, 0.0329736100000000, 0.3902184000000000 ]
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
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
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