Materials id 11016 / RbCd(NO2)3 / R3 (146)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R3 (146) / R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-11016-20180417.tar.lzma <./mp-11016-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-11016/ `_
Phonon band structure
----------------------
.. image:: mp-11016-band.png
Phonon DOS
-----------
.. image:: mp-11016-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-11016-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.6403134599999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.8201567200000000, 6.6167055399999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.1944960400000006 ] # c
points:
- symbol: N # 1
coordinates: [ 0.2779180200000000, 0.1181153600000000, 0.1879157000000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.8401973600000000, 0.7220819800000000, 0.1879157000000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.8818846400000000, 0.1598026400000000, 0.1879157000000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.9445846800000000, 0.4514487000000000, 0.5212490300000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.5068640200000000, 0.0554153200000000, 0.5212490300000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.5485513000000000, 0.4931359800000000, 0.5212490300000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.6112513500000000, 0.7847820300000000, 0.8545823700000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.1735306900000000, 0.3887486500000000, 0.8545823700000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.2152179700000000, 0.8264693100000000, 0.8545823700000000 ]
mass: 14.006700
- symbol: O # 10
coordinates: [ 0.9372943400000000, 0.7124477800000000, 0.2938693300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2875522200000000, 0.2248465600000000, 0.2938693300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5633013300000000, 0.6628171700000000, 0.4969861700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3371828300000000, 0.9004841600000000, 0.4969861700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0995158400000000, 0.4366986700000000, 0.4969861700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7751534400000000, 0.0627056600000000, 0.2938693300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6039610100000000, 0.0457811200000000, 0.6272026600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9542188800000000, 0.5581798900000000, 0.6272026600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2299680000000000, 0.9961505000000000, 0.8303195000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0038495000000000, 0.2338175000000000, 0.8303195000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7661825000000000, 0.7700320000000000, 0.8303195000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4418201100000000, 0.3960389900000000, 0.6272026600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2706276700000000, 0.3791144500000000, 0.9605359900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6208855500000000, 0.8915132300000000, 0.9605359900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8966346700000000, 0.3294838400000000, 0.1636528300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6705161600000000, 0.5671508300000000, 0.1636528300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4328491700000000, 0.1033653300000000, 0.1636528300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1084867700000000, 0.7293723300000000, 0.9605359900000000 ]
mass: 15.999400
- symbol: Rb # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5457152500000000 ]
mass: 85.467800
- symbol: Rb # 29
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8790485800000000 ]
mass: 85.467800
- symbol: Rb # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2123819200000000 ]
mass: 85.467800
- symbol: Cd # 31
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0134044400000000 ]
mass: 112.411000
- symbol: Cd # 32
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3467377800000000 ]
mass: 112.411000
- symbol: Cd # 33
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6800711100000000 ]
mass: 112.411000
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
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