Materials id 23534 / KSn2I5 / I4/mcm (140)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: I4/mcm (140) / -I 4 2c
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23534-20180417.tar.lzma <./mp-23534-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23534/ `_
Phonon band structure
----------------------
.. image:: mp-23534-band.png
Phonon DOS
-----------
.. image:: mp-23534-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23534-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.6622993800000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.6622993800000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.3711729899999998 ] # c
points:
- symbol: K # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: Sn # 5
coordinates: [ 0.8364343900000000, 0.6635656100000000, 0.5000000000000000 ]
mass: 118.710000
- symbol: Sn # 6
coordinates: [ 0.3364343900000000, 0.8364343900000000, 0.5000000000000000 ]
mass: 118.710000
- symbol: Sn # 7
coordinates: [ 0.6635656100000000, 0.1635656100000000, 0.5000000000000000 ]
mass: 118.710000
- symbol: Sn # 8
coordinates: [ 0.1635656100000000, 0.3364343900000000, 0.5000000000000000 ]
mass: 118.710000
- symbol: Sn # 9
coordinates: [ 0.3364343900000000, 0.1635656100000000, 0.0000000000000000 ]
mass: 118.710000
- symbol: Sn # 10
coordinates: [ 0.8364343900000000, 0.3364343900000000, 0.0000000000000000 ]
mass: 118.710000
- symbol: Sn # 11
coordinates: [ 0.1635656100000000, 0.6635656100000000, 0.0000000000000000 ]
mass: 118.710000
- symbol: Sn # 12
coordinates: [ 0.6635656100000000, 0.8364343900000000, 0.0000000000000000 ]
mass: 118.710000
- symbol: I # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 126.904470
- symbol: I # 14
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 15
coordinates: [ 0.3431858500000000, 0.1568141500000000, 0.3626440000000000 ]
mass: 126.904470
- symbol: I # 16
coordinates: [ 0.8431858500000000, 0.3431858500000000, 0.3626440000000000 ]
mass: 126.904470
- symbol: I # 17
coordinates: [ 0.1568141500000000, 0.6568141500000000, 0.3626440000000000 ]
mass: 126.904470
- symbol: I # 18
coordinates: [ 0.6568141500000000, 0.1568141500000000, 0.1373560000000000 ]
mass: 126.904470
- symbol: I # 19
coordinates: [ 0.3431858500000000, 0.8431858500000000, 0.1373560000000000 ]
mass: 126.904470
- symbol: I # 20
coordinates: [ 0.8431858500000000, 0.6568141500000000, 0.1373560000000000 ]
mass: 126.904470
- symbol: I # 21
coordinates: [ 0.1568141500000000, 0.3431858500000000, 0.1373560000000000 ]
mass: 126.904470
- symbol: I # 22
coordinates: [ 0.6568141500000000, 0.8431858500000000, 0.3626440000000000 ]
mass: 126.904470
- symbol: I # 23
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 24
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 126.904470
- symbol: I # 25
coordinates: [ 0.8431858500000000, 0.6568141500000000, 0.8626440000000000 ]
mass: 126.904470
- symbol: I # 26
coordinates: [ 0.3431858500000000, 0.8431858500000000, 0.8626440000000000 ]
mass: 126.904470
- symbol: I # 27
coordinates: [ 0.6568141500000000, 0.1568141500000000, 0.8626440000000000 ]
mass: 126.904470
- symbol: I # 28
coordinates: [ 0.1568141500000000, 0.6568141500000000, 0.6373560000000000 ]
mass: 126.904470
- symbol: I # 29
coordinates: [ 0.8431858500000000, 0.3431858500000000, 0.6373560000000000 ]
mass: 126.904470
- symbol: I # 30
coordinates: [ 0.3431858500000000, 0.1568141500000000, 0.6373560000000000 ]
mass: 126.904470
- symbol: I # 31
coordinates: [ 0.6568141500000000, 0.8431858500000000, 0.6373560000000000 ]
mass: 126.904470
- symbol: I # 32
coordinates: [ 0.1568141500000000, 0.3431858500000000, 0.8626440000000000 ]
mass: 126.904470
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
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