Materials id 20244 / ZrPbS3 / 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-20244-20180417.tar.lzma <./mp-20244-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-20244/ `_
Phonon band structure
----------------------
.. image:: mp-20244-band.png
Phonon DOS
-----------
.. image:: mp-20244-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-20244-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.9808272099999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 3.7512593999999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.6462687400000000 ] # c
points:
- symbol: S # 1
coordinates: [ 0.5103054900000000, 0.2500000000000000, 0.8924133400000001 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.4896945100000000, 0.7500000000000000, 0.1075866600000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.0103054900000000, 0.2500000000000000, 0.6075866599999999 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.9896945100000000, 0.7500000000000000, 0.3924133400000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.6678278500000000, 0.2500000000000000, 0.4855195000000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.3321721500000000, 0.7500000000000000, 0.5144805000000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.1678278500000000, 0.2500000000000000, 0.0144805000000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.8321721500000000, 0.7500000000000000, 0.9855195000000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.7268899300000000, 0.7500000000000000, 0.7184976900000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.2731100700000000, 0.2500000000000000, 0.2815023100000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.2268899300000000, 0.7500000000000000, 0.7815023100000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.7731100700000000, 0.2500000000000000, 0.2184976900000000 ]
mass: 32.065000
- symbol: Zr # 13
coordinates: [ 0.6664036200000000, 0.2500000000000000, 0.0499541200000000 ]
mass: 91.224000
- symbol: Zr # 14
coordinates: [ 0.3335963800000000, 0.7500000000000000, 0.9500458800000000 ]
mass: 91.224000
- symbol: Zr # 15
coordinates: [ 0.1664036200000000, 0.2500000000000000, 0.4500458800000000 ]
mass: 91.224000
- symbol: Zr # 16
coordinates: [ 0.8335963800000000, 0.7500000000000000, 0.5499541200000000 ]
mass: 91.224000
- symbol: Pb # 17
coordinates: [ 0.0153607500000000, 0.2500000000000000, 0.8282978300000000 ]
mass: 207.200000
- symbol: Pb # 18
coordinates: [ 0.9846392500000000, 0.7500000000000000, 0.1717021700000000 ]
mass: 207.200000
- symbol: Pb # 19
coordinates: [ 0.5153607500000000, 0.2500000000000000, 0.6717021700000000 ]
mass: 207.200000
- symbol: Pb # 20
coordinates: [ 0.4846392500000000, 0.7500000000000000, 0.3282978300000000 ]
mass: 207.200000
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