Materials id 3081 / BeAl2O4 / 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-3081-20180417.tar.lzma <./mp-3081-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3081/ `_
Phonon band structure
----------------------
.. image:: mp-3081-band.png
Phonon DOS
-----------
.. image:: mp-3081-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-3081-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.4233532600000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.4872019400000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.4355023300000003 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.4074938200000000, 0.2500000000000000, 0.5670277000000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.5925061800000000, 0.7500000000000000, 0.4329723000000000 ]
mass: 9.012182
- symbol: Be # 3
coordinates: [ 0.9074938200000000, 0.2500000000000000, 0.9329723000000000 ]
mass: 9.012182
- symbol: Be # 4
coordinates: [ 0.0925061800000000, 0.7500000000000000, 0.0670277000000000 ]
mass: 9.012182
- symbol: O # 5
coordinates: [ 0.6635004500000000, 0.5156439400000000, 0.2564302900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8364995500000000, 0.4843560600000000, 0.7564302899999999 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3364995500000000, 0.0156439400000000, 0.7435697100000001 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1635004500000000, 0.9843560600000000, 0.2435697100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8364995500000000, 0.0156439400000000, 0.7564302899999999 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3364995500000000, 0.4843560600000000, 0.7435697100000001 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6635004500000000, 0.9843560600000000, 0.2564302900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1635004500000000, 0.5156439400000000, 0.2435697100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0904068800000000, 0.7500000000000000, 0.7131402600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4095931200000000, 0.2500000000000000, 0.2131402600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9095931200000000, 0.2500000000000000, 0.2868597400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5904068800000000, 0.7500000000000000, 0.7868597400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4333233800000000, 0.7500000000000000, 0.2595778500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0666766200000000, 0.2500000000000000, 0.7595778500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5666766200000000, 0.2500000000000000, 0.7404221500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9333233800000000, 0.7500000000000000, 0.2404221500000000 ]
mass: 15.999400
- symbol: Al # 21
coordinates: [ 0.7725446900000000, 0.7500000000000000, 0.9946796700000000 ]
mass: 26.981539
- symbol: Al # 22
coordinates: [ 0.7274553100000000, 0.2500000000000000, 0.4946796700000000 ]
mass: 26.981539
- symbol: Al # 23
coordinates: [ 0.2274553100000000, 0.2500000000000000, 0.0053203300000000 ]
mass: 26.981539
- symbol: Al # 24
coordinates: [ 0.2725446900000000, 0.7500000000000000, 0.5053203300000000 ]
mass: 26.981539
- symbol: Al # 25
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 26
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 27
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
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