Materials id 8753 / K4HgP2 / R-3m (166)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-8753-20180417.tar.lzma <./mp-8753-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8753/ `_
Phonon band structure
----------------------
.. image:: mp-8753-band.png
Phonon DOS
-----------
.. image:: mp-8753-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-8753-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.6233400099999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.8116699999999999, 4.8699553000000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 26.9247651200000000 ] # c
points:
- symbol: P # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0886747700000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2446585600000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4220081100000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5779918900000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7553414400000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9113252300000000 ]
mass: 30.973762
- symbol: K # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2075455100000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1257878200000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0568679300000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2764654000000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5408788400000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4591211600000000 ]
mass: 39.098300
- symbol: K # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3902012600000000 ]
mass: 39.098300
- symbol: K # 14
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6097987400000000 ]
mass: 39.098300
- symbol: K # 15
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8742121800000000 ]
mass: 39.098300
- symbol: K # 16
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7924544900000000 ]
mass: 39.098300
- symbol: K # 17
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7235346000000000 ]
mass: 39.098300
- symbol: K # 18
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9431320700000000 ]
mass: 39.098300
- symbol: Hg # 19
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 200.590000
- symbol: Hg # 20
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 200.590000
- symbol: Hg # 21
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 200.590000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
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