Materials id 15951 / BeF2 / P3_121 (152)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P3_121 (152) / P 31 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-15951-20180417.tar.lzma <./mp-15951-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15951/ `_
Phonon band structure
----------------------
.. image:: mp-15951-band.png
Phonon DOS
-----------
.. image:: mp-15951-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-15951-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 4.7443132400000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.3721566100000002, 4.1086957799999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.1957662899999999 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.4678058000000000, 0.4678058000000000, 0.5000000000000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.0000000000000000, 0.5321942000000000, 0.1666666700000000 ]
mass: 9.012182
- symbol: Be # 3
coordinates: [ 0.5321942000000000, 0.0000000000000000, 0.8333333300000000 ]
mass: 9.012182
- symbol: F # 4
coordinates: [ 0.4146426900000000, 0.1437095400000000, 0.6168442900000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.7290668400000000, 0.5853573100000000, 0.2835109500000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.8562904600000000, 0.2709331600000000, 0.9501776199999999 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.1437095400000000, 0.4146426900000000, 0.3831557100000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.5853573100000000, 0.7290668400000000, 0.7164890500000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.2709331600000000, 0.8562904600000000, 0.0498223800000000 ]
mass: 18.998403
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
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