Materials id 18660 / Sr(ScTe2)2 / 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-18660-20180417.tar.lzma <./mp-18660-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18660/ <https://www.materialsproject.org/materials/mp-18660/>`_

Phonon band structure
----------------------

.. image:: mp-18660-band.png

Phonon DOS
-----------

.. image:: mp-18660-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-18660-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [    13.0679207399999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.2034315099999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.1757859300000000 ] # c
   points:
   - symbol: Sc # 1
     coordinates: [  0.5535921800000000,  0.2500000000000000,  0.1115100000000000 ]
     mass: 44.955912
   - symbol: Sc # 2
     coordinates: [  0.4464078200000000,  0.7500000000000000,  0.8884900000000000 ]
     mass: 44.955912
   - symbol: Sc # 3
     coordinates: [  0.0535921800000000,  0.2500000000000000,  0.3884900000000000 ]
     mass: 44.955912
   - symbol: Sc # 4
     coordinates: [  0.9464078200000000,  0.7500000000000000,  0.6115100000000000 ]
     mass: 44.955912
   - symbol: Sc # 5
     coordinates: [  0.4158530400000000,  0.7500000000000000,  0.4071584500000000 ]
     mass: 44.955912
   - symbol: Sc # 6
     coordinates: [  0.5841469600000000,  0.2500000000000000,  0.5928415500000001 ]
     mass: 44.955912
   - symbol: Sc # 7
     coordinates: [  0.9158530400000000,  0.7500000000000000,  0.0928415500000000 ]
     mass: 44.955912
   - symbol: Sc # 8
     coordinates: [  0.0841469600000000,  0.2500000000000000,  0.9071584499999999 ]
     mass: 44.955912
   - symbol: Sr # 9
     coordinates: [  0.2387901400000000,  0.2500000000000000,  0.1744887700000000 ]
     mass: 87.620000
   - symbol: Sr # 10
     coordinates: [  0.7612098600000000,  0.7500000000000000,  0.8255112300000000 ]
     mass: 87.620000
   - symbol: Sr # 11
     coordinates: [  0.7387901400000000,  0.2500000000000000,  0.3255112300000000 ]
     mass: 87.620000
   - symbol: Sr # 12
     coordinates: [  0.2612098600000000,  0.7500000000000000,  0.6744887700000000 ]
     mass: 87.620000
   - symbol: Te # 13
     coordinates: [  0.4064711000000000,  0.7500000000000000,  0.0746144100000000 ]
     mass: 127.600000
   - symbol: Te # 14
     coordinates: [  0.5935289000000000,  0.2500000000000000,  0.9253855900000000 ]
     mass: 127.600000
   - symbol: Te # 15
     coordinates: [  0.9064711000000000,  0.7500000000000000,  0.4253855900000000 ]
     mass: 127.600000
   - symbol: Te # 16
     coordinates: [  0.0935289000000000,  0.2500000000000000,  0.5746144100000000 ]
     mass: 127.600000
   - symbol: Te # 17
     coordinates: [  0.2025500900000000,  0.7500000000000000,  0.3437127000000000 ]
     mass: 127.600000
   - symbol: Te # 18
     coordinates: [  0.7974499100000000,  0.2500000000000000,  0.6562873000000000 ]
     mass: 127.600000
   - symbol: Te # 19
     coordinates: [  0.7025500900000000,  0.7500000000000000,  0.1562873000000000 ]
     mass: 127.600000
   - symbol: Te # 20
     coordinates: [  0.2974499100000000,  0.2500000000000000,  0.8437127000000000 ]
     mass: 127.600000
   - symbol: Te # 21
     coordinates: [  0.1265568900000000,  0.7500000000000000,  0.0334048700000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.8734431100000000,  0.2500000000000000,  0.9665951300000000 ]
     mass: 127.600000
   - symbol: Te # 23
     coordinates: [  0.6265568900000000,  0.7500000000000000,  0.4665951300000000 ]
     mass: 127.600000
   - symbol: Te # 24
     coordinates: [  0.3734431100000000,  0.2500000000000000,  0.5334048700000000 ]
     mass: 127.600000
   - symbol: Te # 25
     coordinates: [  0.0310957100000000,  0.7500000000000000,  0.7863753999999999 ]
     mass: 127.600000
   - symbol: Te # 26
     coordinates: [  0.9689042900000000,  0.2500000000000000,  0.2136246000000000 ]
     mass: 127.600000
   - symbol: Te # 27
     coordinates: [  0.5310957100000000,  0.7500000000000000,  0.7136246000000001 ]
     mass: 127.600000
   - symbol: Te # 28
     coordinates: [  0.4689042900000000,  0.2500000000000000,  0.2863754000000000 ]
     mass: 127.600000
   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
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license