Materials id 17187 / K3Nd(PO4)2 / P2_1/m (11)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_1/m (11) / -P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17187-20180417.tar.lzma <./mp-17187-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17187/ `_
Phonon band structure
----------------------
.. image:: mp-17187-band.png
Phonon DOS
-----------
.. image:: mp-17187-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17187-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.4770200100000004, 0.0000000000000000, 0.0167084300000000 ] # a
- [ 0.0000000000000000, 5.6623378799999999, 0.0000000000000000 ] # b
- [ -0.1480208700000000, 0.0000000000000000, 9.5401447499999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2502042900000000, 0.0259712200000000, 0.6561031300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7497957100000000, 0.5259712200000000, 0.3438968700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7497957100000000, 0.9740287800000000, 0.3438968700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2502042900000000, 0.4740287800000000, 0.6561031300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6542093000000000, 0.0268282400000000, 0.8395749700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3457907000000000, 0.5268282399999999, 0.1604250300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3457907000000000, 0.9731717600000001, 0.1604250300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6542093000000000, 0.4731717600000000, 0.8395749700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5116598000000000, 0.2500000000000000, 0.5515127900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4883402000000000, 0.7500000000000000, 0.4484872100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2179858400000000, 0.2500000000000000, 0.4250677300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7820141600000000, 0.7500000000000000, 0.5749322700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3238438800000000, 0.7500000000000000, 0.9304204500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6761561200000000, 0.2500000000000000, 0.0695795500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0624712100000000, 0.7500000000000000, 0.1004930200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9375287900000000, 0.2500000000000000, 0.8995069800000000 ]
mass: 15.999400
- symbol: P # 17
coordinates: [ 0.7333952100000000, 0.2500000000000000, 0.9133668500000000 ]
mass: 30.973762
- symbol: P # 18
coordinates: [ 0.2666047900000000, 0.7500000000000000, 0.0866331500000000 ]
mass: 30.973762
- symbol: P # 19
coordinates: [ 0.3066078900000000, 0.2500000000000000, 0.5738369100000000 ]
mass: 30.973762
- symbol: P # 20
coordinates: [ 0.6933921100000000, 0.7500000000000000, 0.4261630900000000 ]
mass: 30.973762
- symbol: K # 21
coordinates: [ 0.8623776100000000, 0.2500000000000000, 0.5929167400000001 ]
mass: 39.098300
- symbol: K # 22
coordinates: [ 0.9934686600000000, 0.7500000000000000, 0.8101550800000000 ]
mass: 39.098300
- symbol: K # 23
coordinates: [ 0.3000642000000000, 0.2500000000000000, 0.9171405400000000 ]
mass: 39.098300
- symbol: K # 24
coordinates: [ 0.1376223900000000, 0.7500000000000000, 0.4070832600000000 ]
mass: 39.098300
- symbol: K # 25
coordinates: [ 0.6999358000000000, 0.7500000000000000, 0.0828594600000000 ]
mass: 39.098300
- symbol: K # 26
coordinates: [ 0.0065313400000000, 0.2500000000000000, 0.1898449200000000 ]
mass: 39.098300
- symbol: Nd # 27
coordinates: [ 0.5061613000000000, 0.2500000000000000, 0.2922545500000000 ]
mass: 144.242000
- symbol: Nd # 28
coordinates: [ 0.4938387000000000, 0.7500000000000000, 0.7077454500000000 ]
mass: 144.242000
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
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