Materials id 9634 / Na3AgS2 / Ibam (72)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Ibam (72) / -I 2 2c
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-9634-20180417.tar.lzma <./mp-9634-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9634/ <https://www.materialsproject.org/materials/mp-9634/>`_

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

.. image:: mp-9634-band.png

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

.. image:: mp-9634-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9634-tprops.png

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

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

::

   lattice:
   - [     6.3413284399999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.4121115799999995,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.8847063999999998 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.5000000000000000,  0.2678664700000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.0000000000000000,  0.2321335300000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.0000000000000000,  0.2321335300000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.5000000000000000,  0.2678664700000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.0000000000000000,  0.7678664700000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.5000000000000000,  0.7321335300000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.5000000000000000,  0.7321335300000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.0000000000000000,  0.7678664700000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: S  # 13
     coordinates: [  0.7695411400000000,  0.3691746100000000,  0.5000000000000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.2695411400000000,  0.1308253900000000,  0.5000000000000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.2304588600000000,  0.3691746100000000,  0.0000000000000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.7304588600000000,  0.1308253900000000,  0.0000000000000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.2695411400000000,  0.8691746100000000,  0.0000000000000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.7695411400000000,  0.6308253900000000,  0.0000000000000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.7304588600000000,  0.8691746100000000,  0.5000000000000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.2304588600000000,  0.6308253900000000,  0.5000000000000000 ]
     mass: 32.065000
   - symbol: Ag # 21
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 107.868200
   - symbol: Ag # 22
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 107.868200
   - symbol: Ag # 23
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 107.868200
   - symbol: Ag # 24
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 107.868200
   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

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