Materials id 17885 / Ba2Ge2Te5 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17885-20180417.tar.lzma <./mp-17885-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17885/ <https://www.materialsproject.org/materials/mp-17885/>`_

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

.. image:: mp-17885-band.png

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

.. image:: mp-17885-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17885-tprops.png

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

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

::

   lattice:
   - [    13.2275598700000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.0836522700000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.9690683100000008 ] # c
   points:
   - symbol: Ge # 1
     coordinates: [  0.0241388700000000,  0.1753120400000000,  0.7311293700000000 ]
     mass: 72.640000
   - symbol: Ge # 2
     coordinates: [  0.9758611300000000,  0.8246879600000000,  0.2311293700000000 ]
     mass: 72.640000
   - symbol: Ge # 3
     coordinates: [  0.5241388700000000,  0.3246879600000000,  0.7311293700000000 ]
     mass: 72.640000
   - symbol: Ge # 4
     coordinates: [  0.4758611300000000,  0.6753120400000000,  0.2311293700000000 ]
     mass: 72.640000
   - symbol: Ge # 5
     coordinates: [  0.9354863000000000,  0.0213123200000000,  0.5641083900000000 ]
     mass: 72.640000
   - symbol: Ge # 6
     coordinates: [  0.0645137000000000,  0.9786876799999999,  0.0641083900000000 ]
     mass: 72.640000
   - symbol: Ge # 7
     coordinates: [  0.4354863000000000,  0.4786876800000000,  0.5641083900000000 ]
     mass: 72.640000
   - symbol: Ge # 8
     coordinates: [  0.5645137000000000,  0.5213123200000001,  0.0641083900000000 ]
     mass: 72.640000
   - symbol: Te # 9
     coordinates: [  0.9210617100000000,  0.2004402700000000,  0.3620549600000000 ]
     mass: 127.600000
   - symbol: Te # 10
     coordinates: [  0.0789382900000000,  0.7995597300000000,  0.8620549600000000 ]
     mass: 127.600000
   - symbol: Te # 11
     coordinates: [  0.4210617100000000,  0.2995597300000000,  0.3620549600000000 ]
     mass: 127.600000
   - symbol: Te # 12
     coordinates: [  0.5789382900000000,  0.7004402700000000,  0.8620549600000000 ]
     mass: 127.600000
   - symbol: Te # 13
     coordinates: [  0.9432946700000000,  0.1833739400000000,  0.9725196900000000 ]
     mass: 127.600000
   - symbol: Te # 14
     coordinates: [  0.0567053300000000,  0.8166260600000000,  0.4725196900000000 ]
     mass: 127.600000
   - symbol: Te # 15
     coordinates: [  0.4432946700000000,  0.3166260600000000,  0.9725196900000000 ]
     mass: 127.600000
   - symbol: Te # 16
     coordinates: [  0.5567053300000000,  0.6833739400000000,  0.4725196900000000 ]
     mass: 127.600000
   - symbol: Te # 17
     coordinates: [  0.7835664500000000,  0.8725936000000000,  0.6583599500000000 ]
     mass: 127.600000
   - symbol: Te # 18
     coordinates: [  0.2164335500000000,  0.1274064000000000,  0.1583599500000000 ]
     mass: 127.600000
   - symbol: Te # 19
     coordinates: [  0.2835664500000000,  0.6274064000000000,  0.6583599500000000 ]
     mass: 127.600000
   - symbol: Te # 20
     coordinates: [  0.7164335500000000,  0.3725936000000000,  0.1583599500000000 ]
     mass: 127.600000
   - symbol: Te # 21
     coordinates: [  0.2208313800000000,  0.1548650300000000,  0.7029916400000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.7791686200000000,  0.8451349700000000,  0.2029916400000000 ]
     mass: 127.600000
   - symbol: Te # 23
     coordinates: [  0.7208313800000000,  0.3451349700000000,  0.7029916400000000 ]
     mass: 127.600000
   - symbol: Te # 24
     coordinates: [  0.2791686200000000,  0.6548650300000000,  0.2029916400000000 ]
     mass: 127.600000
   - symbol: Te # 25
     coordinates: [  0.9948853500000000,  0.4557267100000000,  0.6801701900000000 ]
     mass: 127.600000
   - symbol: Te # 26
     coordinates: [  0.0051146500000000,  0.5442732900000000,  0.1801701900000000 ]
     mass: 127.600000
   - symbol: Te # 27
     coordinates: [  0.4948853500000000,  0.0442732900000000,  0.6801701900000000 ]
     mass: 127.600000
   - symbol: Te # 28
     coordinates: [  0.5051146500000000,  0.9557267100000000,  0.1801701900000000 ]
     mass: 127.600000
   - symbol: Ba # 29
     coordinates: [  0.8345507500000000,  0.6061229700000000,  0.9200792100000000 ]
     mass: 137.327000
   - symbol: Ba # 30
     coordinates: [  0.1654492500000000,  0.3938770300000000,  0.4200792100000000 ]
     mass: 137.327000
   - symbol: Ba # 31
     coordinates: [  0.3345507500000000,  0.8938770300000000,  0.9200792100000000 ]
     mass: 137.327000
   - symbol: Ba # 32
     coordinates: [  0.6654492500000000,  0.1061229700000000,  0.4200792100000000 ]
     mass: 137.327000
   - symbol: Ba # 33
     coordinates: [  0.8199662000000000,  0.5623198600000000,  0.4360866100000000 ]
     mass: 137.327000
   - symbol: Ba # 34
     coordinates: [  0.1800338000000000,  0.4376801400000000,  0.9360866100000000 ]
     mass: 137.327000
   - symbol: Ba # 35
     coordinates: [  0.3199662000000000,  0.9376801400000000,  0.4360866100000000 ]
     mass: 137.327000
   - symbol: Ba # 36
     coordinates: [  0.6800338000000000,  0.0623198600000000,  0.9360866100000000 ]
     mass: 137.327000
   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

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