Materials id 17959 / Nd2SiTeO4 / 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-17959-20180417.tar.lzma <./mp-17959-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17959/ `_
Phonon band structure
----------------------
.. image:: mp-17959-band.png
Phonon DOS
-----------
.. image:: mp-17959-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17959-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.7774165499999999, 0.0000000000000000, 0.0354483800000000 ] # a
- [ 0.0000000000000000, 6.3980013800000002, 0.0000000000000000 ] # b
- [ -0.7640854600000000, 0.0000000000000000, 8.6613823599999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2508529400000000, 0.1383789600000000, 0.5911644300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7491470600000000, 0.6383789600000001, 0.9088355700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7491470600000000, 0.8616210399999999, 0.4088355700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2508529400000000, 0.3616210400000000, 0.0911644300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1555099700000000, 0.4906651800000000, 0.6859456300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8444900300000000, 0.9906651800000000, 0.8140543700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8444900300000000, 0.5093348200000000, 0.3140543700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1555099700000000, 0.0093348200000000, 0.1859456300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1247196100000000, 0.1344706900000000, 0.8742409500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0207402700000000, 0.8088501900000000, 0.4214070400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8752803900000000, 0.8655293100000000, 0.1257590500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1247196100000000, 0.3655293100000000, 0.3742409500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0207402700000000, 0.6911498100000000, 0.9214070400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9792597300000000, 0.1911498100000000, 0.5785929600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9792597300000000, 0.3088501900000000, 0.0785929600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8752803900000000, 0.6344706900000000, 0.6257590500000000 ]
mass: 15.999400
- symbol: Si # 17
coordinates: [ 0.1255064800000000, 0.1906141700000000, 0.0572360200000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.8744935200000000, 0.8093858300000000, 0.9427639799999999 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.8744935200000000, 0.6906141700000000, 0.4427639800000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.1255064800000000, 0.3093858300000000, 0.5572360200000001 ]
mass: 28.085500
- symbol: Te # 21
coordinates: [ 0.5938177400000000, 0.2891243200000000, 0.6159131400000000 ]
mass: 127.600000
- symbol: Te # 22
coordinates: [ 0.4061822600000000, 0.7891243200000000, 0.8840868600000000 ]
mass: 127.600000
- symbol: Te # 23
coordinates: [ 0.4061822600000000, 0.7108756800000000, 0.3840868600000000 ]
mass: 127.600000
- symbol: Te # 24
coordinates: [ 0.5938177400000000, 0.2108756800000000, 0.1159131400000000 ]
mass: 127.600000
- symbol: Nd # 25
coordinates: [ 0.6524894700000000, 0.6948857600000000, 0.1643823900000000 ]
mass: 144.242000
- symbol: Nd # 26
coordinates: [ 0.6524894700000000, 0.8051142400000000, 0.6643823900000000 ]
mass: 144.242000
- symbol: Nd # 27
coordinates: [ 0.3475105300000000, 0.3051142400000000, 0.8356176100000000 ]
mass: 144.242000
- symbol: Nd # 28
coordinates: [ 0.3475105300000000, 0.1948857600000000, 0.3356176100000000 ]
mass: 144.242000
- symbol: Nd # 29
coordinates: [ 0.1045950900000000, 0.8493631900000000, 0.6936209400000000 ]
mass: 144.242000
- symbol: Nd # 30
coordinates: [ 0.8954049100000000, 0.3493631900000000, 0.8063790600000000 ]
mass: 144.242000
- symbol: Nd # 31
coordinates: [ 0.8954049100000000, 0.1506368100000000, 0.3063790600000000 ]
mass: 144.242000
- symbol: Nd # 32
coordinates: [ 0.1045950900000000, 0.6506368100000000, 0.1936209400000000 ]
mass: 144.242000
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
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