Materials id 6825 / Ho2Si4CN6 / P2_1/c (14)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6825-20180417.tar.lzma <./mp-6825-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6825/ `_
Phonon band structure
----------------------
.. image:: mp-6825-band.png
Phonon DOS
-----------
.. image:: mp-6825-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6825-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.8932823699999997, 0.0000000000000000, 0.0021715900000000 ] # a
- [ 0.0000000000000000, 9.8900585799999998, 0.0000000000000000 ] # b
- [ -5.8422379299999996, 0.0000000000000000, 10.2811485200000003 ] # c
points:
- symbol: C # 1
coordinates: [ 0.0261344700000000, 0.2093641800000000, 0.7528964000000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.9738655300000000, 0.7093641800000000, 0.7471036000000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.9738655300000000, 0.7906358200000000, 0.2471036000000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.0261344700000000, 0.2906358200000000, 0.2528964000000000 ]
mass: 12.010700
- symbol: N # 5
coordinates: [ 0.7021560999999999, 0.4474473900000000, 0.6348708900000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.2978439000000000, 0.9474473900000000, 0.8651291100000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.2978439000000000, 0.5525526100000000, 0.3651291100000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.7021560999999999, 0.0525526100000000, 0.1348708900000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.5235335900000000, 0.2389550300000000, 0.7480698200000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.4764664100000000, 0.7389550300000000, 0.7519301800000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.4764664100000000, 0.7610449700000000, 0.2519301800000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.5235335900000000, 0.2610449700000000, 0.2480698200000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.5074713800000000, 0.2096136600000000, 0.5009313900000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.4925286200000000, 0.7096136600000000, 0.9990686100000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.4925286200000000, 0.7903863400000000, 0.4990686100000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.5074713800000000, 0.2903863400000000, 0.0009313900000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.2481702800000000, 0.4666381100000000, 0.7245997800000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.7518297200000000, 0.9666381100000000, 0.7754002200000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.7518297200000000, 0.5333618900000000, 0.2754002200000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.2481702800000000, 0.0333618900000000, 0.2245997800000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.0581005800000000, 0.4558205800000000, 0.8998639300000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.9418994200000000, 0.9558205800000000, 0.6001360700000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.9418994200000000, 0.5441794200000000, 0.1001360700000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.0581005800000000, 0.0441794200000000, 0.3998639300000000 ]
mass: 14.006700
- symbol: N # 25
coordinates: [ 0.0400572500000000, 0.2104037900000000, 0.0094211300000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.9599427500000000, 0.7104037900000000, 0.4905788700000000 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.9599427500000000, 0.7895962100000000, 0.9905788700000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.0400572500000000, 0.2895962100000000, 0.5094211300000000 ]
mass: 14.006700
- symbol: Si # 29
coordinates: [ 0.6798955800000001, 0.2733751000000000, 0.6590908500000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.3201044200000000, 0.7733751000000000, 0.8409091500000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.3201044200000000, 0.7266249000000000, 0.3409091500000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.6798955800000001, 0.2266249000000000, 0.1590908500000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.2036491300000000, 0.2962276600000000, 0.6770073900000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.7963508700000000, 0.7962276600000000, 0.8229926100000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.7963508700000000, 0.7037723400000000, 0.3229926100000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.2036491300000000, 0.2037723400000000, 0.1770073900000000 ]
mass: 28.085500
- symbol: Si # 37
coordinates: [ 0.1650017400000000, 0.2874825000000000, 0.9206505500000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.8349982600000000, 0.7874825000000000, 0.5793494500000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.8349982600000000, 0.7125175000000000, 0.0793494500000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.1650017400000000, 0.2125175000000000, 0.4206505500000000 ]
mass: 28.085500
- symbol: Si # 41
coordinates: [ 0.0037256600000000, 0.0215257100000000, 0.7495432800000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.9962743400000000, 0.5215257100000000, 0.7504567200000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.9962743400000000, 0.9784742900000000, 0.2504567200000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.0037256600000000, 0.4784742900000000, 0.2495432800000000 ]
mass: 28.085500
- symbol: Ho # 45
coordinates: [ 0.6547591200000000, 0.0876599600000000, 0.9176278600000000 ]
mass: 164.930320
- symbol: Ho # 46
coordinates: [ 0.3452408800000000, 0.5876599600000000, 0.5823721400000000 ]
mass: 164.930320
- symbol: Ho # 47
coordinates: [ 0.3452408800000000, 0.9123400400000000, 0.0823721400000000 ]
mass: 164.930320
- symbol: Ho # 48
coordinates: [ 0.6547591200000000, 0.4123400400000000, 0.4176278600000000 ]
mass: 164.930320
- symbol: Ho # 49
coordinates: [ 0.3292286800000000, 0.9329792400000000, 0.5943821100000000 ]
mass: 164.930320
- symbol: Ho # 50
coordinates: [ 0.6707713199999999, 0.4329792400000000, 0.9056178900000000 ]
mass: 164.930320
- symbol: Ho # 51
coordinates: [ 0.6707713199999999, 0.0670207600000000, 0.4056178900000000 ]
mass: 164.930320
- symbol: Ho # 52
coordinates: [ 0.3292286800000000, 0.5670207600000000, 0.0943821100000000 ]
mass: 164.930320
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
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