Materials id 18129 / La2ZnGa2S6O / P-42_1m (113)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P-42_1m (113) / P -4 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-18129-20180417.tar.lzma <./mp-18129-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18129/ `_
Phonon band structure
----------------------
.. image:: mp-18129-band.png
Phonon DOS
-----------
.. image:: mp-18129-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-18129-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.2878018699999991, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.2878018699999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.0167401600000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7616707200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2383292800000000 ]
mass: 15.999400
- symbol: S # 3
coordinates: [ 0.6664938200000000, 0.4355994400000000, 0.2619203700000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.3335061800000000, 0.5644005600000001, 0.2619203700000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.5644005600000001, 0.6664938200000000, 0.7380796300000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.4355994400000000, 0.3335061800000000, 0.7380796300000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.9355994399999999, 0.1664938200000000, 0.2619203700000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.1664938200000000, 0.0644005600000000, 0.7380796300000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.8335061800000000, 0.9355994399999999, 0.7380796300000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0644005600000000, 0.8335061800000000, 0.2619203700000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.6322019300000000, 0.8677980700000000, 0.2807128100000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.8677980700000000, 0.3677980700000000, 0.7192871900000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.1322019300000000, 0.6322019300000000, 0.7192871900000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.3677980700000000, 0.1322019300000000, 0.2807128100000000 ]
mass: 32.065000
- symbol: Zn # 15
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 16
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Ga # 17
coordinates: [ 0.3709956700000000, 0.1290043300000000, 0.9115352500000000 ]
mass: 69.723000
- symbol: Ga # 18
coordinates: [ 0.6290043300000000, 0.8709956700000000, 0.9115352500000000 ]
mass: 69.723000
- symbol: Ga # 19
coordinates: [ 0.1290043300000000, 0.6290043300000000, 0.0884647500000000 ]
mass: 69.723000
- symbol: Ga # 20
coordinates: [ 0.8709956700000000, 0.3709956700000000, 0.0884647500000000 ]
mass: 69.723000
- symbol: La # 21
coordinates: [ 0.1552836800000000, 0.3447163200000000, 0.4926156100000000 ]
mass: 138.905470
- symbol: La # 22
coordinates: [ 0.3447163200000000, 0.8447163200000000, 0.5073843900000000 ]
mass: 138.905470
- symbol: La # 23
coordinates: [ 0.6552836800000000, 0.1552836800000000, 0.5073843900000000 ]
mass: 138.905470
- symbol: La # 24
coordinates: [ 0.8447163200000000, 0.6552836800000000, 0.4926156100000000 ]
mass: 138.905470
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