Materials id 17283 / K3NbSe4 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17283-20180417.tar.lzma <./mp-17283-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17283/ `_
Phonon band structure
----------------------
.. image:: mp-17283-band.png
Phonon DOS
-----------
.. image:: mp-17283-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17283-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.6100993300000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.0043968200000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.6948286899999996 ] # c
points:
- symbol: K # 1
coordinates: [ 0.3696553600000000, 0.7500000000000000, 0.5867869500000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.1303446400000000, 0.2500000000000000, 0.0867869500000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.6303446400000000, 0.2500000000000000, 0.4132130500000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.8696553600000000, 0.7500000000000000, 0.9132130500000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.9431146000000000, 0.4532508500000000, 0.7063298099999999 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.4431146000000000, 0.0467491500000000, 0.7936701900000001 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.5568854000000000, 0.5467491500000000, 0.2063298100000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.0568854000000000, 0.9532508500000000, 0.2936701900000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.0568854000000000, 0.5467491500000000, 0.2936701900000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.5568854000000000, 0.9532508500000000, 0.2063298100000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.4431146000000000, 0.4532508500000000, 0.7936701900000001 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.9431146000000000, 0.0467491500000000, 0.7063298099999999 ]
mass: 39.098300
- symbol: Se # 13
coordinates: [ 0.3375649700000000, 0.4303462600000000, 0.4475129100000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.6624350300000000, 0.9303462600000000, 0.5524870900000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.8375649700000000, 0.0696537400000000, 0.0524870900000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.1624350300000000, 0.5696537400000000, 0.9475129100000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.0143966900000000, 0.7500000000000000, 0.5860384000000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.5143966900000000, 0.7500000000000000, 0.9139616000000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.4856033100000000, 0.2500000000000000, 0.0860384000000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.9856033100000000, 0.2500000000000000, 0.4139616000000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.8083616500000000, 0.7500000000000000, 0.2389229200000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.3083616500000000, 0.7500000000000000, 0.2610770800000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.6916383500000000, 0.2500000000000000, 0.7389229200000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.1916383500000000, 0.2500000000000000, 0.7610770800000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.6624350300000000, 0.5696537400000000, 0.5524870900000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.1624350300000000, 0.9303462600000000, 0.9475129100000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.8375649700000000, 0.4303462600000000, 0.0524870900000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.3375649700000000, 0.0696537400000000, 0.4475129100000000 ]
mass: 78.960000
- symbol: Nb # 29
coordinates: [ 0.2149963600000000, 0.2500000000000000, 0.5146634300000000 ]
mass: 92.906380
- symbol: Nb # 30
coordinates: [ 0.7149963600000000, 0.2500000000000000, 0.9853365700000000 ]
mass: 92.906380
- symbol: Nb # 31
coordinates: [ 0.2850036400000000, 0.7500000000000000, 0.0146634300000000 ]
mass: 92.906380
- symbol: Nb # 32
coordinates: [ 0.7850036400000000, 0.7500000000000000, 0.4853365700000000 ]
mass: 92.906380
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
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