Materials id 12011 / TbKGeS4 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-12011-20180417.tar.lzma <./mp-12011-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12011/ <https://www.materialsproject.org/materials/mp-12011/>`_

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

.. image:: mp-12011-band.png

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

.. image:: mp-12011-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12011-tprops.png

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

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

::

   lattice:
   - [     6.4314487099999997,     0.0000000000000000,    -0.0293803700000000 ] # a
   - [     0.0000000000000000,     6.6087184099999998,     0.0000000000000000 ] # b
   - [    -2.5972648999999999,     0.0000000000000000,     8.2350107700000006 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.9686962500000000,  0.3636424000000000,  0.2804875300000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.5738295200000000,  0.1011182600000000,  0.8348802800000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.4351642400000000,  0.5314752700000001,  0.5748986699999999 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.5648357600000000,  0.0314752700000000,  0.4251013300000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.4261704800000000,  0.6011182600000000,  0.1651197200000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9857001300000000,  0.3761655500000000,  0.7019174700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.0313037500000000,  0.8636424000000000,  0.7195124700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.0142998700000000,  0.8761655500000000,  0.2980825300000000 ]
     mass: 32.065000
   - symbol: K  # 9
     coordinates: [  0.2632678600000000,  0.1220761500000000,  0.0634174700000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.7367321400000000,  0.6220761500000000,  0.9365825300000000 ]
     mass: 39.098300
   - symbol: Ge # 11
     coordinates: [  0.7769662500000000,  0.1030545500000000,  0.6734929200000001 ]
     mass: 72.640000
   - symbol: Ge # 12
     coordinates: [  0.2230337500000000,  0.6030545500000000,  0.3265070800000000 ]
     mass: 72.640000
   - symbol: Tb # 13
     coordinates: [  0.7721922300000000,  0.6367378200000000,  0.4496016000000000 ]
     mass: 158.925350
   - symbol: Tb # 14
     coordinates: [  0.2278077700000000,  0.1367378200000000,  0.5503984000000000 ]
     mass: 158.925350
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14

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