Materials id 12341 / CsPrZnTe3 / Cmcm (63)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-12341-20180417.tar.lzma <./mp-12341-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12341/ `_
Phonon band structure
----------------------
.. image:: mp-12341-band.png
Phonon DOS
-----------
.. image:: mp-12341-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-12341-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 4.4681161700000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.7081297699999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.8622689300000008 ] # c
points:
- symbol: Zn # 1
coordinates: [ 0.5000000000000000, 0.4637578800000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 2
coordinates: [ 0.0000000000000000, 0.0362421200000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 3
coordinates: [ 0.0000000000000000, 0.9637578800000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 4
coordinates: [ 0.5000000000000000, 0.5362421200000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Te # 5
coordinates: [ 0.5000000000000000, 0.3748028500000000, 0.5661219800000000 ]
mass: 127.600000
- symbol: Te # 6
coordinates: [ 0.0000000000000000, 0.1251971500000000, 0.4338780200000000 ]
mass: 127.600000
- symbol: Te # 7
coordinates: [ 0.0000000000000000, 0.4381468500000000, 0.2500000000000000 ]
mass: 127.600000
- symbol: Te # 8
coordinates: [ 0.5000000000000000, 0.0618531500000000, 0.7500000000000000 ]
mass: 127.600000
- symbol: Te # 9
coordinates: [ 0.5000000000000000, 0.3748028500000000, 0.9338780200000000 ]
mass: 127.600000
- symbol: Te # 10
coordinates: [ 0.0000000000000000, 0.1251971500000000, 0.0661219800000000 ]
mass: 127.600000
- symbol: Te # 11
coordinates: [ 0.0000000000000000, 0.8748028500000000, 0.5661219800000000 ]
mass: 127.600000
- symbol: Te # 12
coordinates: [ 0.5000000000000000, 0.6251971500000000, 0.4338780200000000 ]
mass: 127.600000
- symbol: Te # 13
coordinates: [ 0.5000000000000000, 0.9381468500000000, 0.2500000000000000 ]
mass: 127.600000
- symbol: Te # 14
coordinates: [ 0.0000000000000000, 0.5618531500000000, 0.7500000000000000 ]
mass: 127.600000
- symbol: Te # 15
coordinates: [ 0.0000000000000000, 0.8748028500000000, 0.9338780200000000 ]
mass: 127.600000
- symbol: Te # 16
coordinates: [ 0.5000000000000000, 0.6251971500000000, 0.0661219800000000 ]
mass: 127.600000
- symbol: Cs # 17
coordinates: [ 0.0000000000000000, 0.2452670200000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 18
coordinates: [ 0.5000000000000000, 0.2547329800000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 19
coordinates: [ 0.5000000000000000, 0.7452670200000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 20
coordinates: [ 0.0000000000000000, 0.7547329800000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Pr # 21
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 22
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 23
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 24
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 140.907650
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
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