Materials id 17129 / Sr3(AlN2)2 / Pnna (52)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnna (52) / -P 2a 2bc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17129-20180417.tar.lzma <./mp-17129-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17129/ <https://www.materialsproject.org/materials/mp-17129/>`_

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

.. image:: mp-17129-band.png

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

.. image:: mp-17129-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17129-tprops.png

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

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

::

   lattice:
   - [     5.8863147299999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.9740902600000005,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.4997487799999991 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.4820515600000000,  0.4033464000000000,  0.1697725600000000 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.4820515600000000,  0.0966536000000000,  0.3302274400000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.0179484400000000,  0.5966536000000000,  0.1697725600000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.0179484400000000,  0.9033464000000000,  0.3302274400000000 ]
     mass: 14.006700
   - symbol: N  # 5
     coordinates: [  0.5179484400000000,  0.5966536000000000,  0.8302274400000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.5179484400000000,  0.9033464000000000,  0.6697725600000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.9820515600000000,  0.4033464000000000,  0.8302274400000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.9820515600000000,  0.0966536000000000,  0.6697725600000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.1311866400000000,  0.3536681700000000,  0.3727200400000000 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.1311866400000000,  0.1463318300000000,  0.1272799600000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.3688133600000000,  0.6463318300000001,  0.3727200400000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.3688133600000000,  0.8536681699999999,  0.1272799600000000 ]
     mass: 14.006700
   - symbol: N  # 13
     coordinates: [  0.8688133600000000,  0.8536681699999999,  0.8727200400000000 ]
     mass: 14.006700
   - symbol: N  # 14
     coordinates: [  0.6311866400000000,  0.3536681700000000,  0.6272799600000000 ]
     mass: 14.006700
   - symbol: N  # 15
     coordinates: [  0.6311866400000000,  0.1463318300000000,  0.8727200400000000 ]
     mass: 14.006700
   - symbol: N  # 16
     coordinates: [  0.8688133600000000,  0.6463318300000001,  0.6272799600000000 ]
     mass: 14.006700
   - symbol: Al # 17
     coordinates: [  0.8321654200000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 26.981539
   - symbol: Al # 18
     coordinates: [  0.6678345800000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 26.981539
   - symbol: Al # 19
     coordinates: [  0.1678345800000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 26.981539
   - symbol: Al # 20
     coordinates: [  0.3321654200000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 26.981539
   - symbol: Al # 21
     coordinates: [  0.2500000000000000,  0.0000000000000000,  0.2300391900000000 ]
     mass: 26.981539
   - symbol: Al # 22
     coordinates: [  0.7500000000000000,  0.5000000000000000,  0.7300391899999999 ]
     mass: 26.981539
   - symbol: Al # 23
     coordinates: [  0.7500000000000000,  0.0000000000000000,  0.7699608100000001 ]
     mass: 26.981539
   - symbol: Al # 24
     coordinates: [  0.2500000000000000,  0.5000000000000000,  0.2699608100000000 ]
     mass: 26.981539
   - symbol: Sr # 25
     coordinates: [  0.2500000000000000,  0.5000000000000000,  0.5950809300000000 ]
     mass: 87.620000
   - symbol: Sr # 26
     coordinates: [  0.2500000000000000,  0.0000000000000000,  0.9049190700000000 ]
     mass: 87.620000
   - symbol: Sr # 27
     coordinates: [  0.7500000000000000,  0.5000000000000000,  0.4049190700000000 ]
     mass: 87.620000
   - symbol: Sr # 28
     coordinates: [  0.7500000000000000,  0.0000000000000000,  0.0950809300000000 ]
     mass: 87.620000
   - symbol: Sr # 29
     coordinates: [  0.3844963100000000,  0.1546502800000000,  0.5852563900000000 ]
     mass: 87.620000
   - symbol: Sr # 30
     coordinates: [  0.3844963100000000,  0.3453497200000000,  0.9147436100000000 ]
     mass: 87.620000
   - symbol: Sr # 31
     coordinates: [  0.1155036900000000,  0.8453497200000000,  0.5852563900000000 ]
     mass: 87.620000
   - symbol: Sr # 32
     coordinates: [  0.1155036900000000,  0.6546502800000000,  0.9147436100000000 ]
     mass: 87.620000
   - symbol: Sr # 33
     coordinates: [  0.6155036900000000,  0.8453497200000000,  0.4147436100000000 ]
     mass: 87.620000
   - symbol: Sr # 34
     coordinates: [  0.6155036900000000,  0.6546502800000000,  0.0852563900000000 ]
     mass: 87.620000
   - symbol: Sr # 35
     coordinates: [  0.8844963100000000,  0.1546502800000000,  0.4147436100000000 ]
     mass: 87.620000
   - symbol: Sr # 36
     coordinates: [  0.8844963100000000,  0.3453497200000000,  0.0852563900000000 ]
     mass: 87.620000
   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
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36

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