Materials id 27294 / Ca3AsBr3 / dtgq
===================================================================

- Date page updated: 2015-11-24
- Space group type: Pm-3m (221) / -P 4 2 3
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-27294.tar.lzma <./mp-27294.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-27294/ <https://www.materialsproject.org/materials/mp-27294/>`_

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

.. image:: mp-27294-dos.png

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

.. image:: mp-27294-tprops.png

Mode Gruneisen parameter
-------------------------

.. image:: mp-27294-gruneisen.png

Properties at 0GPa under quasi-harmonic approximation
-----------------------------------------------------

.. image:: mp-27294-qha.png

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

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

::

   lattice:
   - [     5.8546276500000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.8546276500000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.8546276500000003 ] # c
   points:
   - symbol: Ca # 1
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 2
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 3
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: As # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 74.921600
   - symbol: Br # 5
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 79.904000
   - symbol: Br # 6
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 79.904000
   - symbol: Br # 7
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 79.904000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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