Materials id 22876 / CsI3 / 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-22876-20180417.tar.lzma <./mp-22876-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22876/ `_
Phonon band structure
----------------------
.. image:: mp-22876-band.png
Phonon DOS
-----------
.. image:: mp-22876-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-22876-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 10.8261727899999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.7894148599999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.0879595200000001 ] # c
points:
- symbol: I # 1
coordinates: [ 0.1637992900000000, 0.2500000000000000, 0.8613060000000000 ]
mass: 126.904470
- symbol: I # 2
coordinates: [ 0.8362007100000000, 0.7500000000000000, 0.1386940000000000 ]
mass: 126.904470
- symbol: I # 3
coordinates: [ 0.3362007100000000, 0.7500000000000000, 0.3613060000000000 ]
mass: 126.904470
- symbol: I # 4
coordinates: [ 0.6637992900000000, 0.2500000000000000, 0.6386940000000000 ]
mass: 126.904470
- symbol: I # 5
coordinates: [ 0.3723422300000000, 0.2500000000000000, 0.0553394600000000 ]
mass: 126.904470
- symbol: I # 6
coordinates: [ 0.6276577700000000, 0.7500000000000000, 0.9446605400000000 ]
mass: 126.904470
- symbol: I # 7
coordinates: [ 0.1276577700000000, 0.7500000000000000, 0.5553394600000000 ]
mass: 126.904470
- symbol: I # 8
coordinates: [ 0.8723422300000000, 0.2500000000000000, 0.4446605400000000 ]
mass: 126.904470
- symbol: I # 9
coordinates: [ 0.5724094900000000, 0.2500000000000000, 0.2422568200000000 ]
mass: 126.904470
- symbol: I # 10
coordinates: [ 0.4275905100000000, 0.7500000000000000, 0.7577431800000000 ]
mass: 126.904470
- symbol: I # 11
coordinates: [ 0.9275905100000000, 0.7500000000000000, 0.7422568200000000 ]
mass: 126.904470
- symbol: I # 12
coordinates: [ 0.0724094900000000, 0.2500000000000000, 0.2577431800000000 ]
mass: 126.904470
- symbol: Cs # 13
coordinates: [ 0.8240768100000000, 0.2500000000000000, 0.9683422800000000 ]
mass: 132.905452
- symbol: Cs # 14
coordinates: [ 0.1759231900000000, 0.7500000000000000, 0.0316577200000000 ]
mass: 132.905452
- symbol: Cs # 15
coordinates: [ 0.6759231900000000, 0.7500000000000000, 0.4683422800000000 ]
mass: 132.905452
- symbol: Cs # 16
coordinates: [ 0.3240768100000000, 0.2500000000000000, 0.5316577200000000 ]
mass: 132.905452
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
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