Materials id 17947 / BaCu2GeS4 / P3_121 (152)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P3_121 (152) / P 31 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-17947-20180417.tar.lzma <./mp-17947-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17947/ `_
Phonon band structure
----------------------
.. image:: mp-17947-band.png
Phonon DOS
-----------
.. image:: mp-17947-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17947-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.1667565499999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.0833782799999998, 5.3405678400000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.2976440100000008 ] # c
points:
- symbol: S # 1
coordinates: [ 0.0970168700000000, 0.7635329199999999, 0.4981170700000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.6665160400000000, 0.9029831300000000, 0.1647837400000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.2364670800000000, 0.3334839600000000, 0.8314504100000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.7635329199999999, 0.0970168700000000, 0.5018829299999999 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.3334839600000000, 0.2364670800000000, 0.1685495900000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.9029831300000000, 0.6665160400000000, 0.8352162600000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.4895700300000000, 0.9534804400000000, 0.7183091700000001 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.4639104000000000, 0.5104299700000000, 0.3849758300000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.5360896000000001, 0.0465195600000000, 0.9483575000000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.5104299700000000, 0.4639104000000000, 0.6150241700000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.9534804400000000, 0.4895700300000000, 0.2816908300000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.0465195600000000, 0.5360896000000001, 0.0516425000000000 ]
mass: 32.065000
- symbol: Cu # 13
coordinates: [ 0.9334242200000000, 0.3569136600000000, 0.9113982000000000 ]
mass: 63.546000
- symbol: Cu # 14
coordinates: [ 0.3569136600000000, 0.9334242200000000, 0.0886018000000000 ]
mass: 63.546000
- symbol: Cu # 15
coordinates: [ 0.0665757800000000, 0.4234894300000000, 0.4219351300000000 ]
mass: 63.546000
- symbol: Cu # 16
coordinates: [ 0.4234894300000000, 0.0665757800000000, 0.5780648700000000 ]
mass: 63.546000
- symbol: Cu # 17
coordinates: [ 0.6430863400000000, 0.5765105700000001, 0.2447315400000000 ]
mass: 63.546000
- symbol: Cu # 18
coordinates: [ 0.5765105700000001, 0.6430863400000000, 0.7552684600000000 ]
mass: 63.546000
- symbol: Ge # 19
coordinates: [ 0.7089942500000000, 0.7089942500000000, 0.5000000000000000 ]
mass: 72.640000
- symbol: Ge # 20
coordinates: [ 0.2910057500000000, 0.0000000000000000, 0.8333333300000000 ]
mass: 72.640000
- symbol: Ge # 21
coordinates: [ 0.0000000000000000, 0.2910057500000000, 0.1666666700000000 ]
mass: 72.640000
- symbol: Ba # 22
coordinates: [ 0.0000000000000000, 0.4341429900000000, 0.6666666700000000 ]
mass: 137.327000
- symbol: Ba # 23
coordinates: [ 0.4341429900000000, 0.0000000000000000, 0.3333333300000000 ]
mass: 137.327000
- symbol: Ba # 24
coordinates: [ 0.5658570100000000, 0.5658570100000000, 0.0000000000000000 ]
mass: 137.327000
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