Materials id 2858 / ZrO2 / 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-2858-20180417.tar.lzma <./mp-2858-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-2858/ `_
Phonon band structure
----------------------
.. image:: mp-2858-band.png
Phonon DOS
-----------
.. image:: mp-2858-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-2858-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.1304573400000004, 0.0000000000000000, 0.0226396800000000 ] # a
- [ 0.0000000000000000, 5.2156640599999999, 0.0000000000000000 ] # b
- [ -0.9042575600000000, 0.0000000000000000, 5.2183907300000003 ] # c
points:
- symbol: Zr # 1
coordinates: [ 0.7227595600000000, 0.9570149000000000, 0.7905985700000000 ]
mass: 91.224000
- symbol: Zr # 2
coordinates: [ 0.7227595600000000, 0.5429851000000000, 0.2905985700000000 ]
mass: 91.224000
- symbol: Zr # 3
coordinates: [ 0.2772404400000000, 0.4570149000000000, 0.7094014300000000 ]
mass: 91.224000
- symbol: Zr # 4
coordinates: [ 0.2772404400000000, 0.0429851000000000, 0.2094014300000000 ]
mass: 91.224000
- symbol: O # 5
coordinates: [ 0.0705798300000000, 0.1625823000000000, 0.8405808200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0705798300000000, 0.3374177000000000, 0.3405808200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5515168100000000, 0.2578144800000000, 0.0200396600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4484831900000000, 0.7578144800000000, 0.4799603400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5515168100000000, 0.2421855200000000, 0.5200396600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4484831900000000, 0.7421855200000000, 0.9799603400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9294201700000000, 0.6625823000000000, 0.6594191800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9294201700000000, 0.8374177000000000, 0.1594191800000000 ]
mass: 15.999400
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
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