Materials id 23751 / CsMgH3 / R-3m (166)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 9
- Phonon raw data: :download:`mp-23751-20180417.tar.lzma <./mp-23751-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23751/ `_
Phonon band structure
----------------------
.. image:: mp-23751-band.png
Phonon DOS
-----------
.. image:: mp-23751-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23751-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.1332391299999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.0666195699999999, 5.3115408999999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 22.0859348000000004 ] # c
points:
- symbol: H # 1
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.5271046500000000, 0.4728953500000000, 0.7740321900000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.9457907100000000, 0.4728953500000000, 0.7740321900000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.5271046500000000, 0.0542092900000000, 0.7740321900000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.8062286900000000, 0.6124573700000000, 0.8926344800000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.3875426300000000, 0.1937713100000000, 0.8926344800000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.8062286900000000, 0.1937713100000000, 0.8926344800000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.1666666700000000, 0.8333333300000000, 0.3333333300000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.6666666700000000, 0.8333333300000000, 0.3333333300000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.1666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.1937713100000000, 0.8062286900000000, 0.1073655200000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.6124573700000000, 0.8062286900000000, 0.1073655200000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.1937713100000000, 0.3875426300000000, 0.1073655200000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.4728953500000000, 0.9457907100000000, 0.2259678100000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.0542092900000000, 0.5271046500000000, 0.2259678100000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.4728953500000000, 0.5271046500000000, 0.2259678100000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.8333333300000000, 0.1666666700000000, 0.6666666700000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.3333333300000000, 0.1666666700000000, 0.6666666700000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.8333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.8604379800000000, 0.1395620200000000, 0.4406988600000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.2791240400000000, 0.1395620200000000, 0.4406988600000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.8604379800000000, 0.7208759600000000, 0.4406988600000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.1395620200000000, 0.2791240400000000, 0.5593011400000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.7208759600000000, 0.8604379800000000, 0.5593011400000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.1395620200000000, 0.8604379800000000, 0.5593011400000000 ]
mass: 1.007940
- symbol: Mg # 28
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 24.305000
- symbol: Mg # 29
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9547178200000001 ]
mass: 24.305000
- symbol: Mg # 30
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7119488400000000 ]
mass: 24.305000
- symbol: Mg # 31
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 24.305000
- symbol: Mg # 32
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2880511600000000 ]
mass: 24.305000
- symbol: Mg # 33
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0452821800000000 ]
mass: 24.305000
- symbol: Mg # 34
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 35
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6213844900000000 ]
mass: 24.305000
- symbol: Mg # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3786155100000000 ]
mass: 24.305000
- symbol: Cs # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 132.905452
- symbol: Cs # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7860443100000000 ]
mass: 132.905452
- symbol: Cs # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8806223500000000 ]
mass: 132.905452
- symbol: Cs # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 132.905452
- symbol: Cs # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1193776500000000 ]
mass: 132.905452
- symbol: Cs # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2139556900000000 ]
mass: 132.905452
- symbol: Cs # 43
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 132.905452
- symbol: Cs # 44
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4527109800000000 ]
mass: 132.905452
- symbol: Cs # 45
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5472890200000000 ]
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
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