Materials id 18010 / Ta2Pd3Se8 / Pbam (55)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pbam (55) / -P 2 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-18010-20180417.tar.lzma <./mp-18010-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18010/ `_
Phonon band structure
----------------------
.. image:: mp-18010-band.png
Phonon DOS
-----------
.. image:: mp-18010-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-18010-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 10.7215890999999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 15.1210146099999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 3.5381794700000002 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.9454252900000000, 0.3796586600000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.0545747100000000, 0.6203413400000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.4454252900000000, 0.1203413400000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.5545747100000000, 0.8796586600000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.7391473900000000, 0.2128839600000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.2608526100000000, 0.7871160400000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.2391473900000000, 0.2871160400000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.7608526100000000, 0.7128839600000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.5365240900000000, 0.3419211800000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.4634759100000000, 0.6580788200000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.7719196300000000, 0.0056686700000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.2280803700000000, 0.9943313300000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.2719196300000000, 0.4943313300000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.7280803700000000, 0.5056686700000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.9634759100000000, 0.8419211800000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.0365240900000000, 0.1580788200000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Pd # 17
coordinates: [ 0.8689208200000000, 0.2798678500000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 18
coordinates: [ 0.1310791800000000, 0.7201321500000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 19
coordinates: [ 0.3689208200000000, 0.2201321500000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 20
coordinates: [ 0.6310791800000000, 0.7798678500000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 21
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 22
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Ta # 23
coordinates: [ 0.7068458500000000, 0.3802178600000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 24
coordinates: [ 0.2931541500000000, 0.6197821400000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 25
coordinates: [ 0.2068458500000000, 0.1197821400000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 26
coordinates: [ 0.7931541500000000, 0.8802178600000000, 0.5000000000000000 ]
mass: 180.947880
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
- 25
- 26
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