Materials id 16577 / Li2CaHfF8 / I-4 (82)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: I-4 (82) / I -4
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-16577-20180417.tar.lzma <./mp-16577-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16577/ `_
Phonon band structure
----------------------
.. image:: mp-16577-band.png
Phonon DOS
-----------
.. image:: mp-16577-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-16577-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.0831491199999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.0831491199999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.4155297400000002 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: F # 5
coordinates: [ 0.2860214000000000, 0.3135814300000000, 0.1793994600000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.7108027000000000, 0.1478101100000000, 0.0890140700000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.8135814300000000, 0.2139786000000000, 0.3206005400000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.1864185700000000, 0.7860214000000000, 0.3206005400000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.7139786000000000, 0.6864185700000000, 0.1793994600000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.6478101100000000, 0.7891973000000000, 0.4109859300000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.2891973000000000, 0.8521898900000000, 0.0890140700000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.3521898900000000, 0.2108027000000000, 0.4109859300000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.7860214000000000, 0.8135814300000000, 0.6793994600000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.2108027000000000, 0.6478101100000000, 0.5890140699999999 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.3135814300000000, 0.7139786000000000, 0.8206005400000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.6864185700000000, 0.2860214000000000, 0.8206005400000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.2139786000000000, 0.1864185700000000, 0.6793994600000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.1478101100000000, 0.2891973000000000, 0.9109859300000001 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.7891973000000000, 0.3521898900000000, 0.5890140699999999 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.8521898900000000, 0.7108027000000000, 0.9109859300000001 ]
mass: 18.998403
- symbol: Ca # 21
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 22
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Hf # 23
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 178.490000
- symbol: Hf # 24
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 178.490000
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