Materials id 6389 / NaLa2RuO6 / P2_1/c (14)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6389-20180417.tar.lzma <./mp-6389-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6389/ `_
Phonon band structure
----------------------
.. image:: mp-6389-band.png
Phonon DOS
-----------
.. image:: mp-6389-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6389-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.5108870000000003, 0.0000000000000000, -0.0010872000000000 ] # a
- [ 0.0000000000000000, 5.9359528800000003, 0.0000000000000000 ] # b
- [ -5.4249089200000000, 0.0000000000000000, 7.9503064200000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2755658600000000, 0.2803100800000000, 0.4387048000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7244341399999999, 0.7803100800000000, 0.0612952000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7244341399999999, 0.7196899200000000, 0.5612952000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2755658600000000, 0.2196899200000000, 0.9387048000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3749738800000000, 0.9580429100000000, 0.2676750200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6250261200000000, 0.4580429100000000, 0.2323249800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6250261200000000, 0.0419570900000000, 0.7323249800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3749738800000000, 0.5419570900000000, 0.7676750200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1586687400000000, 0.6727450699999999, 0.9509644500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8413312600000000, 0.1727450700000000, 0.5490355500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8413312600000000, 0.3272549300000000, 0.0490355500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1586687400000000, 0.8272549300000001, 0.4509644500000000 ]
mass: 15.999400
- symbol: Na # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Ru # 15
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 101.070000
- symbol: Ru # 16
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 101.070000
- symbol: La # 17
coordinates: [ 0.2298974800000000, 0.5705366200000000, 0.2475772400000000 ]
mass: 138.905470
- symbol: La # 18
coordinates: [ 0.7701025200000000, 0.0705366200000000, 0.2524227600000000 ]
mass: 138.905470
- symbol: La # 19
coordinates: [ 0.7701025200000000, 0.4294633800000000, 0.7524227600000000 ]
mass: 138.905470
- symbol: La # 20
coordinates: [ 0.2298974800000000, 0.9294633800000000, 0.7475772400000000 ]
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
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