Materials id 17077 / K2YF5 / 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-17077-20180417.tar.lzma <./mp-17077-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17077/ `_
Phonon band structure
----------------------
.. image:: mp-17077-band.png
Phonon DOS
-----------
.. image:: mp-17077-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17077-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 10.8280578900000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.2328643399999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.6084332000000003 ] # c
points:
- symbol: F # 1
coordinates: [ 0.9248568900000000, 0.5348313700000000, 0.3528675000000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.0751431100000000, 0.0348313700000000, 0.6471325000000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.4248568900000000, 0.5348313700000000, 0.1471325000000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.5751431100000000, 0.0348313700000000, 0.8528675000000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.9248568900000000, 0.9651686300000000, 0.3528675000000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.0751431100000000, 0.4651686300000000, 0.6471325000000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.4248568900000000, 0.9651686300000000, 0.1471325000000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.5751431100000000, 0.4651686300000000, 0.8528675000000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.6663249300000000, 0.7500000000000000, 0.1278336000000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.3336750700000000, 0.2500000000000000, 0.8721664000000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.1663249300000000, 0.7500000000000000, 0.3721664000000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.8336750700000000, 0.2500000000000000, 0.6278336000000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5127807400000000, 0.7500000000000000, 0.6072474700000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.4872192600000000, 0.2500000000000000, 0.3927525300000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.0127807400000000, 0.7500000000000000, 0.8927525300000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.9872192600000000, 0.2500000000000000, 0.1072474700000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.8089024000000000, 0.7500000000000000, 0.6592526900000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.1910976000000000, 0.2500000000000000, 0.3407473100000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.3089024000000000, 0.7500000000000000, 0.8407473100000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.6910976000000000, 0.2500000000000000, 0.1592526900000000 ]
mass: 18.998403
- symbol: K # 21
coordinates: [ 0.6711805300000000, 0.5028799700000000, 0.4643877400000000 ]
mass: 39.098300
- symbol: K # 22
coordinates: [ 0.3288194700000000, 0.0028799700000000, 0.5356122600000000 ]
mass: 39.098300
- symbol: K # 23
coordinates: [ 0.1711805300000000, 0.5028799700000000, 0.0356122600000000 ]
mass: 39.098300
- symbol: K # 24
coordinates: [ 0.8288194700000000, 0.0028799700000000, 0.9643877400000000 ]
mass: 39.098300
- symbol: K # 25
coordinates: [ 0.6711805300000000, 0.9971200300000000, 0.4643877400000000 ]
mass: 39.098300
- symbol: K # 26
coordinates: [ 0.3288194700000000, 0.4971200300000000, 0.5356122600000000 ]
mass: 39.098300
- symbol: K # 27
coordinates: [ 0.1711805300000000, 0.9971200300000000, 0.0356122600000000 ]
mass: 39.098300
- symbol: K # 28
coordinates: [ 0.8288194700000000, 0.4971200300000000, 0.9643877400000000 ]
mass: 39.098300
- symbol: Y # 29
coordinates: [ 0.9973543499999999, 0.2500000000000000, 0.4361621900000000 ]
mass: 88.905850
- symbol: Y # 30
coordinates: [ 0.0026456500000000, 0.7500000000000000, 0.5638378100000000 ]
mass: 88.905850
- symbol: Y # 31
coordinates: [ 0.4973543500000000, 0.2500000000000000, 0.0638378100000000 ]
mass: 88.905850
- symbol: Y # 32
coordinates: [ 0.5026456500000001, 0.7500000000000000, 0.9361621900000000 ]
mass: 88.905850
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