Materials id 17229 / RbBe3ZnF9 / P-6c2 (188)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P-6c2 (188) / P -6c 2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17229-20180417.tar.lzma <./mp-17229-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17229/ `_
Phonon band structure
----------------------
.. image:: mp-17229-band.png
Phonon DOS
-----------
.. image:: mp-17229-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17229-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.6998307600000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.3499153800000001, 5.8022236400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.7138680199999996 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.8767556700000000, 0.6107546600000000, 0.7500000000000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.8767556700000000, 0.2660010100000000, 0.2500000000000000 ]
mass: 9.012182
- symbol: Be # 3
coordinates: [ 0.3892453400000000, 0.1232443300000000, 0.2500000000000000 ]
mass: 9.012182
- symbol: Be # 4
coordinates: [ 0.7339989900000000, 0.6107546600000000, 0.2500000000000000 ]
mass: 9.012182
- symbol: Be # 5
coordinates: [ 0.7339989900000000, 0.1232443300000000, 0.7500000000000000 ]
mass: 9.012182
- symbol: Be # 6
coordinates: [ 0.3892453400000000, 0.2660010100000000, 0.7500000000000000 ]
mass: 9.012182
- symbol: F # 7
coordinates: [ 0.7542054200000000, 0.7480859000000000, 0.3811218400000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.2519141000000000, 0.0061195100000000, 0.3811218400000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.9938804900000000, 0.2457945800000000, 0.3811218400000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.9938804900000000, 0.7480859000000000, 0.6188781600000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.9085771800000000, 0.3904583300000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.6095416700000000, 0.5181188500000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.4818811500000000, 0.0914228200000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.4818811500000000, 0.3904583300000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.6095416700000000, 0.0914228200000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.9085771800000000, 0.5181188500000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.9938804900000000, 0.7480859000000000, 0.8811218400000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.2519141000000000, 0.2457945800000000, 0.6188781600000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.7542054200000000, 0.0061195100000000, 0.6188781600000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.7542054200000000, 0.0061195100000000, 0.8811218400000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.2519141000000000, 0.2457945800000000, 0.8811218400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.7542054200000000, 0.7480859000000000, 0.1188781600000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.2519141000000000, 0.0061195100000000, 0.1188781600000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.9938804900000000, 0.2457945800000000, 0.1188781600000000 ]
mass: 18.998403
- symbol: Zn # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Rb # 27
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 28
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ]
mass: 85.467800
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
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