Materials id 12309 / Cs2NaAl3F12 / R-3m (166)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-12309-20180417.tar.lzma <./mp-12309-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12309/ `_
Phonon band structure
----------------------
.. image:: mp-12309-band.png
Phonon DOS
-----------
.. image:: mp-12309-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-12309-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.0535750600000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.5267875200000001, 6.1085751799999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 18.1571496000000003 ] # c
points:
- symbol: F # 1
coordinates: [ 0.3140239600000000, 0.1570119800000000, 0.0695292900000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.8429880199999999, 0.1570119800000000, 0.0695292900000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.8429880199999999, 0.6859760400000000, 0.0695292900000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.8236786500000000, 0.6473572900000000, 0.2638040500000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.3526427100000000, 0.1763213500000000, 0.2638040500000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.8236786500000000, 0.1763213500000000, 0.2638040500000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.5412861100000000, 0.4587138900000000, 0.1616229800000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.9174277900000000, 0.4587138900000000, 0.1616229800000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.5412861100000000, 0.0825722100000000, 0.1616229800000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.1253805600000000, 0.2507611200000000, 0.1717103500000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.1253805600000000, 0.8746194400000000, 0.1717103500000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.7492388800000001, 0.8746194400000000, 0.1717103500000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.9806906300000000, 0.4903453100000000, 0.4028626200000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5096546900000000, 0.4903453100000000, 0.4028626200000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.5096546900000000, 0.0193093700000000, 0.4028626200000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.4903453100000000, 0.9806906300000000, 0.5971373800000001 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.0193093700000000, 0.5096546900000000, 0.5971373800000001 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.4903453100000000, 0.5096546900000000, 0.5971373800000001 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.2079527700000000, 0.7920472300000000, 0.4949563100000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.5840944500000000, 0.7920472300000000, 0.4949563100000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.2079527700000000, 0.4159055500000000, 0.4949563100000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.7920472300000000, 0.5840944500000000, 0.5050436900000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.7920472300000000, 0.2079527700000000, 0.5050436900000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.4159055500000000, 0.2079527700000000, 0.5050436900000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.6473572900000000, 0.8236786500000000, 0.7361959500000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.1763213500000000, 0.8236786500000000, 0.7361959500000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.1763213500000000, 0.3526427100000000, 0.7361959500000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.1570119800000000, 0.3140239600000000, 0.9304707100000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.6859760400000000, 0.8429880199999999, 0.9304707100000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.1570119800000000, 0.8429880199999999, 0.9304707100000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.8746194400000000, 0.1253805600000000, 0.8282896500000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.2507611200000000, 0.1253805600000000, 0.8282896500000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.8746194400000000, 0.7492388800000001, 0.8282896500000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.4587138900000000, 0.9174277900000000, 0.8383770200000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.4587138900000000, 0.5412861100000000, 0.8383770200000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.0825722100000000, 0.5412861100000000, 0.8383770200000000 ]
mass: 18.998403
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 22.989769
- symbol: Al # 40
coordinates: [ 0.8333333300000000, 0.1666666700000000, 0.1666666700000000 ]
mass: 26.981539
- symbol: Al # 41
coordinates: [ 0.3333333300000000, 0.1666666700000000, 0.1666666700000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.8333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 45
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 46
coordinates: [ 0.1666666700000000, 0.8333333300000000, 0.8333333300000000 ]
mass: 26.981539
- symbol: Al # 47
coordinates: [ 0.6666666700000000, 0.8333333300000000, 0.8333333300000000 ]
mass: 26.981539
- symbol: Al # 48
coordinates: [ 0.1666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 26.981539
- symbol: Cs # 49
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0445193200000000 ]
mass: 132.905452
- symbol: Cs # 50
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2888140100000000 ]
mass: 132.905452
- symbol: Cs # 51
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3778526500000000 ]
mass: 132.905452
- symbol: Cs # 52
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6221473500000000 ]
mass: 132.905452
- symbol: Cs # 53
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7111859900000000 ]
mass: 132.905452
- symbol: Cs # 54
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9554806800000000 ]
mass: 132.905452
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
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
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