Materials id 5370 / ErNbO4 / C2/c (15)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5370-20180417.tar.lzma <./mp-5370-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5370/ `_
Phonon band structure
----------------------
.. image:: mp-5370-band.png
Phonon DOS
-----------
.. image:: mp-5370-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5370-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.9931334500000002, 0.0000000000000000, 0.0077364600000000 ] # a
- [ 0.0000000000000000, 10.8363326000000004, 0.0000000000000000 ] # b
- [ -3.3712191599999999, 0.0000000000000000, 3.7788774300000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7497751300000000, 0.4693296200000000, 0.2130436700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2502248700000000, 0.4693296200000000, 0.2869563300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2502248700000000, 0.5306703800000000, 0.7869563300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7497751300000000, 0.5306703800000000, 0.7130436700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3365748200000000, 0.2867866500000000, 0.8386938300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6634251799999999, 0.2867866500000000, 0.6613061700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6634251799999999, 0.7132133500000000, 0.1613061700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3365748200000000, 0.7132133500000000, 0.3386938300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2497751300000000, 0.9693296200000000, 0.2130436700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7502248700000000, 0.9693296200000000, 0.2869563300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7502248700000000, 0.0306703800000000, 0.7869563300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2497751300000000, 0.0306703800000000, 0.7130436700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8365748200000001, 0.7867866500000000, 0.8386938300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1634251800000000, 0.7867866500000000, 0.6613061700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1634251800000000, 0.2132133500000000, 0.1613061700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8365748200000001, 0.2132133500000000, 0.3386938300000000 ]
mass: 15.999400
- symbol: Nb # 17
coordinates: [ 0.5000000000000000, 0.3931424600000000, 0.7500000000000000 ]
mass: 92.906380
- symbol: Nb # 18
coordinates: [ 0.5000000000000000, 0.6068575400000000, 0.2500000000000000 ]
mass: 92.906380
- symbol: Nb # 19
coordinates: [ 0.0000000000000000, 0.8931424600000000, 0.7500000000000000 ]
mass: 92.906380
- symbol: Nb # 20
coordinates: [ 0.0000000000000000, 0.1068575400000000, 0.2500000000000000 ]
mass: 92.906380
- symbol: Er # 21
coordinates: [ 0.0000000000000000, 0.3711203400000000, 0.7500000000000000 ]
mass: 167.259000
- symbol: Er # 22
coordinates: [ 0.0000000000000000, 0.6288796600000000, 0.2500000000000000 ]
mass: 167.259000
- symbol: Er # 23
coordinates: [ 0.5000000000000000, 0.8711203400000000, 0.7500000000000000 ]
mass: 167.259000
- symbol: Er # 24
coordinates: [ 0.5000000000000000, 0.1288796600000000, 0.2500000000000000 ]
mass: 167.259000
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
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