Materials id 8195 / Ba2GeAs2 / 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-8195-20180417.tar.lzma <./mp-8195-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8195/ <https://www.materialsproject.org/materials/mp-8195/>`_

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

.. image:: mp-8195-band.png

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

.. image:: mp-8195-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8195-tprops.png

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

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

::

   lattice:
   - [     8.6961148599999998,     0.0000000000000000,     0.0059628400000000 ] # a
   - [     0.0000000000000000,     9.6235356799999998,     0.0000000000000000 ] # b
   - [    -2.1008059399999999,     0.0000000000000000,     7.3273628300000002 ] # c
   points:
   - symbol: Ge # 1
     coordinates: [  0.3595565800000000,  0.5351442199999999,  0.9767160400000000 ]
     mass: 72.640000
   - symbol: Ge # 2
     coordinates: [  0.3595565800000000,  0.9648557800000001,  0.4767160400000000 ]
     mass: 72.640000
   - symbol: Ge # 3
     coordinates: [  0.6404434200000000,  0.4648557800000000,  0.0232839600000000 ]
     mass: 72.640000
   - symbol: Ge # 4
     coordinates: [  0.6404434200000000,  0.0351442200000000,  0.5232839600000000 ]
     mass: 72.640000
   - symbol: As # 5
     coordinates: [  0.7560675000000000,  0.3982645000000000,  0.3352825900000000 ]
     mass: 74.921600
   - symbol: As # 6
     coordinates: [  0.7645137700000000,  0.6001710700000000,  0.8342069500000000 ]
     mass: 74.921600
   - symbol: As # 7
     coordinates: [  0.2354862300000000,  0.3998289300000000,  0.1657930500000000 ]
     mass: 74.921600
   - symbol: As # 8
     coordinates: [  0.7645137700000000,  0.8998289300000000,  0.3342069500000000 ]
     mass: 74.921600
   - symbol: As # 9
     coordinates: [  0.2439325000000000,  0.8982645000000000,  0.1647174100000000 ]
     mass: 74.921600
   - symbol: As # 10
     coordinates: [  0.2439325000000000,  0.6017355000000000,  0.6647174100000000 ]
     mass: 74.921600
   - symbol: As # 11
     coordinates: [  0.7560675000000000,  0.1017355000000000,  0.8352825900000000 ]
     mass: 74.921600
   - symbol: As # 12
     coordinates: [  0.2354862300000000,  0.1001710700000000,  0.6657930500000000 ]
     mass: 74.921600
   - symbol: Ba # 13
     coordinates: [  0.4804848200000000,  0.3379081600000000,  0.6024550000000000 ]
     mass: 137.327000
   - symbol: Ba # 14
     coordinates: [  0.5195151800000000,  0.8379081600000000,  0.8975450000000000 ]
     mass: 137.327000
   - symbol: Ba # 15
     coordinates: [  0.5195151800000000,  0.6620918400000000,  0.3975450000000000 ]
     mass: 137.327000
   - symbol: Ba # 16
     coordinates: [  0.4804848200000000,  0.1620918400000000,  0.1024550000000000 ]
     mass: 137.327000
   - symbol: Ba # 17
     coordinates: [  0.9983204100000000,  0.1406460100000000,  0.2439160900000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.0016795900000000,  0.6406460100000000,  0.2560839100000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.0016795900000000,  0.8593539900000000,  0.7560839100000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.9983204100000000,  0.3593539900000000,  0.7439160900000000 ]
     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

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