Materials id 6980 / ScCuS2 / P3m1 (156)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P3m1 (156) / P 3 -2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-6980-20180417.tar.lzma <./mp-6980-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6980/ `_
Phonon band structure
----------------------
.. image:: mp-6980-band.png
Phonon DOS
-----------
.. image:: mp-6980-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6980-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 3.6995382200000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -1.8497691000000001, 3.2038940700000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.9032468600000003 ] # c
points:
- symbol: S # 1
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7348062400000001 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2235261700000000 ]
mass: 32.065000
- symbol: Sc # 3
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9953991599999999 ]
mass: 44.955912
- symbol: Cu # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6034684400000000 ]
mass: 63.546000
poscar_order:
- 1
- 2
- 3
- 4
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