Materials id 5449 / Na2Ti6O13 / C2/m (12)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-5449-20180417.tar.lzma <./mp-5449-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5449/ `_
Phonon band structure
----------------------
.. image:: mp-5449-band.png
Phonon DOS
-----------
.. image:: mp-5449-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5449-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 15.0867680300000000, 0.0000000000000000, 0.0210791400000000 ] # a
- [ 0.0000000000000000, 3.7333676599999999, 0.0000000000000000 ] # b
- [ -1.4318653900000000, 0.0000000000000000, 9.0692866300000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3364658900000000, 0.5000000000000000, 0.0856893500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1635341100000000, 0.0000000000000000, 0.9143106500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1437995700000000, 0.5000000000000000, 0.1189652000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3562004300000000, 0.0000000000000000, 0.8810348000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3737572600000000, 0.5000000000000000, 0.3849232700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1262427400000000, 0.0000000000000000, 0.6150767300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2024664800000000, 0.5000000000000000, 0.4293797800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2975335200000000, 0.0000000000000000, 0.5706202200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2404613400000000, 0.0000000000000000, 0.2474536600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2595386600000000, 0.5000000000000000, 0.7525463400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0694271000000000, 0.0000000000000000, 0.2923084600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4305729000000000, 0.5000000000000000, 0.7076915400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8364658900000000, 0.0000000000000000, 0.0856893500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6635341100000000, 0.5000000000000000, 0.9143106500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6437995700000000, 0.0000000000000000, 0.1189652000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8562004300000000, 0.5000000000000000, 0.8810348000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8737572600000000, 0.0000000000000000, 0.3849232700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6262427400000000, 0.5000000000000000, 0.6150767300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7024664800000000, 0.0000000000000000, 0.4293797800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7975335200000000, 0.5000000000000000, 0.5706202200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7404613400000000, 0.5000000000000000, 0.2474536600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7595386600000000, 0.0000000000000000, 0.7525463400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5694271000000000, 0.5000000000000000, 0.2923084600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9305729000000000, 0.0000000000000000, 0.7076915400000000 ]
mass: 15.999400
- symbol: Na # 27
coordinates: [ 0.4616836500000000, 0.0000000000000000, 0.2659684100000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.0383163500000000, 0.5000000000000000, 0.7340315900000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.9616836500000000, 0.5000000000000000, 0.2659684100000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.5383163500000000, 0.0000000000000000, 0.7340315900000000 ]
mass: 22.989769
- symbol: Ti # 31
coordinates: [ 0.3341157500000000, 0.5000000000000000, 0.5642489200000000 ]
mass: 47.867000
- symbol: Ti # 32
coordinates: [ 0.1658842500000000, 0.0000000000000000, 0.4357510800000000 ]
mass: 47.867000
- symbol: Ti # 33
coordinates: [ 0.3850473500000000, 0.5000000000000000, 0.9033724900000000 ]
mass: 47.867000
- symbol: Ti # 34
coordinates: [ 0.1149526500000000, 0.0000000000000000, 0.0966275100000000 ]
mass: 47.867000
- symbol: Ti # 35
coordinates: [ 0.2276688700000000, 0.0000000000000000, 0.7692918399999999 ]
mass: 47.867000
- symbol: Ti # 36
coordinates: [ 0.2723311300000000, 0.5000000000000000, 0.2307081600000000 ]
mass: 47.867000
- symbol: Ti # 37
coordinates: [ 0.8341157500000000, 0.0000000000000000, 0.5642489200000000 ]
mass: 47.867000
- symbol: Ti # 38
coordinates: [ 0.6658842500000000, 0.5000000000000000, 0.4357510800000000 ]
mass: 47.867000
- symbol: Ti # 39
coordinates: [ 0.8850473500000000, 0.0000000000000000, 0.9033724900000000 ]
mass: 47.867000
- symbol: Ti # 40
coordinates: [ 0.6149526500000000, 0.5000000000000000, 0.0966275100000000 ]
mass: 47.867000
- symbol: Ti # 41
coordinates: [ 0.7276688700000000, 0.5000000000000000, 0.7692918399999999 ]
mass: 47.867000
- symbol: Ti # 42
coordinates: [ 0.7723311300000000, 0.0000000000000000, 0.2307081600000000 ]
mass: 47.867000
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
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
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