Materials id 5380 / Ca4P2O / I4/mmm (139)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: I4/mmm (139) / -I 4 2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-5380-20180417.tar.lzma <./mp-5380-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5380/ `_
Phonon band structure
----------------------
.. image:: mp-5380-band.png
Phonon DOS
-----------
.. image:: mp-5380-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5380-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 4.4495723700000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 4.4495723700000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.9156445299999998 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: P # 3
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1359827100000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3640172900000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6359827100000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8640172900000000 ]
mass: 30.973762
- symbol: Ca # 7
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3267522400000000 ]
mass: 40.078000
- symbol: Ca # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1732477600000000 ]
mass: 40.078000
- symbol: Ca # 9
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 10
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 11
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8267522400000000 ]
mass: 40.078000
- symbol: Ca # 12
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6732477600000000 ]
mass: 40.078000
- symbol: Ca # 13
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 14
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 40.078000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
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