Materials id 13445 / Rb2As2Pt / 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-13445-20180417.tar.lzma <./mp-13445-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13445/ `_
Phonon band structure
----------------------
.. image:: mp-13445-band.png
Phonon DOS
-----------
.. image:: mp-13445-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-13445-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.5644095699999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 14.6405674099999992, -0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.2519475000000000 ] # c
points:
- symbol: As # 1
coordinates: [ 0.1857247600000000, 0.1041712500000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: As # 2
coordinates: [ 0.6857247600000000, 0.3958287500000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 3
coordinates: [ 0.3142752400000000, 0.3958287500000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 4
coordinates: [ 0.8142752400000000, 0.1041712500000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: As # 5
coordinates: [ 0.6857247600000000, 0.6041712500000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: As # 6
coordinates: [ 0.1857247600000000, 0.8958287500000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 7
coordinates: [ 0.8142752400000000, 0.8958287500000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 8
coordinates: [ 0.3142752400000000, 0.6041712500000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: Rb # 9
coordinates: [ 0.5000000000000000, 0.2945571800000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 10
coordinates: [ -0.0000000000000000, 0.4162380200000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 11
coordinates: [ -0.0000000000000000, 0.2054428200000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 12
coordinates: [ 0.5000000000000000, 0.0837619800000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 13
coordinates: [ -0.0000000000000000, 0.7945571800000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 14
coordinates: [ 0.5000000000000000, 0.9162380200000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 15
coordinates: [ 0.5000000000000000, 0.7054428200000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 16
coordinates: [ -0.0000000000000000, 0.5837619800000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Pt # 17
coordinates: [ -0.0000000000000000, -0.0000000000000000, 0.0000000000000000 ]
mass: 195.084000
- symbol: Pt # 18
coordinates: [ -0.0000000000000000, -0.0000000000000000, 0.5000000000000000 ]
mass: 195.084000
- symbol: Pt # 19
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 195.084000
- symbol: Pt # 20
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 195.084000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
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