Materials id 17324 / ZrSnS3 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17324-20180417.tar.lzma <./mp-17324-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17324/ `_
Phonon band structure
----------------------
.. image:: mp-17324-band.png
Phonon DOS
-----------
.. image:: mp-17324-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17324-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.2168461500000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 3.6968860000000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.4244812600000003 ] # c
points:
- symbol: S # 1
coordinates: [ 0.5073674800000000, 0.2500000000000000, 0.3890789400000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.4926325200000000, 0.7500000000000000, 0.6109210600000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.0073674800000000, 0.2500000000000000, 0.1109210600000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.9926325200000000, 0.7500000000000000, 0.8890789400000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.8305776100000000, 0.7500000000000000, 0.4849693600000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.1694223900000000, 0.2500000000000000, 0.5150306400000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.3305776100000000, 0.7500000000000000, 0.0150306400000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.6694223900000000, 0.2500000000000000, 0.9849693600000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.7267488900000000, 0.7500000000000000, 0.2179956500000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.2732511100000000, 0.2500000000000000, 0.7820043500000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.2267488900000000, 0.7500000000000000, 0.2820043500000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.7732511100000000, 0.2500000000000000, 0.7179956500000000 ]
mass: 32.065000
- symbol: Zr # 13
coordinates: [ 0.6634478500000000, 0.2500000000000000, 0.5463033600000000 ]
mass: 91.224000
- symbol: Zr # 14
coordinates: [ 0.3365521500000000, 0.7500000000000000, 0.4536966400000000 ]
mass: 91.224000
- symbol: Zr # 15
coordinates: [ 0.1634478500000000, 0.2500000000000000, 0.9536966400000000 ]
mass: 91.224000
- symbol: Zr # 16
coordinates: [ 0.8365521500000000, 0.7500000000000000, 0.0463033600000000 ]
mass: 91.224000
- symbol: Sn # 17
coordinates: [ 0.9601593500000000, 0.7500000000000000, 0.6682923600000000 ]
mass: 118.710000
- symbol: Sn # 18
coordinates: [ 0.0398406500000000, 0.2500000000000000, 0.3317076400000000 ]
mass: 118.710000
- symbol: Sn # 19
coordinates: [ 0.4601593500000000, 0.7500000000000000, 0.8317076400000000 ]
mass: 118.710000
- symbol: Sn # 20
coordinates: [ 0.5398406500000000, 0.2500000000000000, 0.1682923600000000 ]
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
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