Materials id 757 / Li3As / dtg.
===================================================================

- Date page updated: 2015-11-24
- Space group type: P6_3/mmc (194) / -P 6c 2c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-757.tar.lzma <./mp-757.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-757/ <https://www.materialsproject.org/materials/mp-757/>`_

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

.. image:: mp-757-dos.png

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

.. image:: mp-757-tprops.png

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

.. image:: mp-757-gruneisen.png

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

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

::

   lattice:
   - [     4.3249181400000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.1624590700000001,     3.7454889900000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.7168397899999999 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5847416600000001 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0847416600000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4152583400000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9152583399999999 ]
     mass: 6.941000
   - symbol: As # 7
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
     mass: 74.921600
   - symbol: As # 8
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
     mass: 74.921600
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8

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