Materials id 17747 / Y3CuSnS7 / P6_3 (173)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P6_3 (173) / P 6c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17747-20180417.tar.lzma <./mp-17747-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17747/ `_
Phonon band structure
----------------------
.. image:: mp-17747-band.png
Phonon DOS
-----------
.. image:: mp-17747-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17747-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.6594607200000002, -0.0000002500000000, 0.0000000000000000 ] # a
- [ -4.8297301399999997, 8.3653385000000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.0606542399999999 ] # c
points:
- symbol: S # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7956824000000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2956824000000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.9201698400000000, 0.4366952500000000, 0.8690065100000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.4366952500000000, 0.5165254100000000, 0.3690065100000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.4834745900000000, 0.9201698400000000, 0.3690065100000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.5165254100000000, 0.0798301600000000, 0.8690065100000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.5633047500000000, 0.4834745900000000, 0.8690065100000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.0798301600000000, 0.5633047500000000, 0.3690065100000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.8498053400000000, 0.1120366600000000, 0.5548638100000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.1120366600000000, 0.2622313000000000, 0.0548638100000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.1501946600000000, 0.8879633400000000, 0.0548638100000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.8879633400000000, 0.7377687000000001, 0.5548638100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.2622313000000000, 0.1501946600000000, 0.5548638100000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.7377687000000001, 0.8498053400000000, 0.0548638100000000 ]
mass: 32.065000
- symbol: Cu # 15
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0237998400000000 ]
mass: 63.546000
- symbol: Cu # 16
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5237998400000000 ]
mass: 63.546000
- symbol: Y # 17
coordinates: [ 0.8531244400000000, 0.6410677200000000, 0.1207591500000000 ]
mass: 88.905850
- symbol: Y # 18
coordinates: [ 0.2120567400000000, 0.8531244400000000, 0.6207591500000000 ]
mass: 88.905850
- symbol: Y # 19
coordinates: [ 0.7879432600000000, 0.1468755600000000, 0.1207591500000000 ]
mass: 88.905850
- symbol: Y # 20
coordinates: [ 0.1468755600000000, 0.3589322800000000, 0.6207591500000000 ]
mass: 88.905850
- symbol: Y # 21
coordinates: [ 0.6410677200000000, 0.7879432600000000, 0.6207591500000000 ]
mass: 88.905850
- symbol: Y # 22
coordinates: [ 0.3589322800000000, 0.2120567400000000, 0.1207591500000000 ]
mass: 88.905850
- symbol: Sn # 23
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6864293400000000 ]
mass: 118.710000
- symbol: Sn # 24
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1864293400000000 ]
mass: 118.710000
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