Materials id 19941 / As2PbS4 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-19941-20180417.tar.lzma <./mp-19941-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-19941/ <https://www.materialsproject.org/materials/mp-19941/>`_

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

.. image:: mp-19941-band.png

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

.. image:: mp-19941-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-19941-tprops.png

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

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

::

   lattice:
   - [     8.9644185200000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.7036880700000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    17.9243652900000008 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.8172676600000000,  0.2500000000000000,  0.0448479700000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.3172676600000000,  0.2500000000000000,  0.4551520300000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.1827323400000000,  0.7500000000000000,  0.9551520300000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.6827323400000000,  0.7500000000000000,  0.5448479700000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.4843895100000000,  0.7500000000000000,  0.0836263200000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9843895100000000,  0.7500000000000000,  0.4163736800000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.5156104900000000,  0.2500000000000000,  0.9163736800000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.0156104900000000,  0.2500000000000000,  0.5836263200000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.1705409900000000,  0.2500000000000000,  0.1445619700000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.6705409900000000,  0.2500000000000000,  0.3554380300000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.8294590100000000,  0.7500000000000000,  0.8554380300000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.3294590100000000,  0.7500000000000000,  0.6445619700000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.6126512400000000,  0.2500000000000000,  0.7241953900000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.1126512400000000,  0.2500000000000000,  0.7758046100000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.3873487600000000,  0.7500000000000000,  0.2758046100000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.8873487600000000,  0.7500000000000000,  0.2241953900000000 ]
     mass: 32.065000
   - symbol: As # 17
     coordinates: [  0.3351355800000000,  0.2500000000000000,  0.0115136800000000 ]
     mass: 74.921600
   - symbol: As # 18
     coordinates: [  0.8351355800000000,  0.2500000000000000,  0.4884863200000000 ]
     mass: 74.921600
   - symbol: As # 19
     coordinates: [  0.6648644200000000,  0.7500000000000000,  0.9884863200000000 ]
     mass: 74.921600
   - symbol: As # 20
     coordinates: [  0.1648644200000000,  0.7500000000000000,  0.5115136800000000 ]
     mass: 74.921600
   - symbol: As # 21
     coordinates: [  0.0078032200000000,  0.7500000000000000,  0.1120275100000000 ]
     mass: 74.921600
   - symbol: As # 22
     coordinates: [  0.5078032200000000,  0.7500000000000000,  0.3879724900000000 ]
     mass: 74.921600
   - symbol: As # 23
     coordinates: [  0.9921967800000000,  0.2500000000000000,  0.8879724900000000 ]
     mass: 74.921600
   - symbol: As # 24
     coordinates: [  0.4921967800000000,  0.2500000000000000,  0.6120275100000000 ]
     mass: 74.921600
   - symbol: Pb # 25
     coordinates: [  0.6561841000000000,  0.2500000000000000,  0.1902767200000000 ]
     mass: 207.200000
   - symbol: Pb # 26
     coordinates: [  0.1561841000000000,  0.2500000000000000,  0.3097232800000000 ]
     mass: 207.200000
   - symbol: Pb # 27
     coordinates: [  0.3438159000000000,  0.7500000000000000,  0.8097232800000000 ]
     mass: 207.200000
   - symbol: Pb # 28
     coordinates: [  0.8438159000000000,  0.7500000000000000,  0.6902767200000000 ]
     mass: 207.200000
   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

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