Materials id 10577 / Sr5NbN5 / Pbcm (57)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbcm (57) / -P 2c 2b
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-10577-20180417.tar.lzma <./mp-10577-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10577/ <https://www.materialsproject.org/materials/mp-10577/>`_

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

.. image:: mp-10577-band.png

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

.. image:: mp-10577-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10577-tprops.png

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

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

::

   lattice:
   - [     6.4199204300000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    17.8025696899999986,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.2429262400000001 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.8587154800000000,  0.3240811000000000,  0.2500000000000000 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.8587154800000000,  0.1759189000000000,  0.7500000000000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.1412845200000000,  0.6759189000000000,  0.7500000000000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.1412845200000000,  0.8240811000000000,  0.2500000000000000 ]
     mass: 14.006700
   - symbol: N  # 5
     coordinates: [  0.4767752200000000,  0.4895870200000000,  0.7500000000000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.4767752200000000,  0.0104129800000000,  0.2500000000000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.0061353400000000,  0.5510355000000000,  0.2500000000000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.0061353400000000,  0.9489645000000000,  0.7500000000000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.9938646600000000,  0.4489645000000000,  0.7500000000000000 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.9938646600000000,  0.0510355000000000,  0.2500000000000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.3541016900000000,  0.3454725100000000,  0.9703091300000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.3541016900000000,  0.1545274900000000,  0.0296908700000000 ]
     mass: 14.006700
   - symbol: N  # 13
     coordinates: [  0.6458983100000000,  0.6545274900000000,  0.4703091300000000 ]
     mass: 14.006700
   - symbol: N  # 14
     coordinates: [  0.6458983100000000,  0.8454725100000000,  0.5296908700000000 ]
     mass: 14.006700
   - symbol: N  # 15
     coordinates: [  0.6458983100000000,  0.6545274900000000,  0.0296908700000000 ]
     mass: 14.006700
   - symbol: N  # 16
     coordinates: [  0.6458983100000000,  0.8454725100000000,  0.9703091300000000 ]
     mass: 14.006700
   - symbol: N  # 17
     coordinates: [  0.3541016900000000,  0.3454725100000000,  0.5296908700000000 ]
     mass: 14.006700
   - symbol: N  # 18
     coordinates: [  0.3541016900000000,  0.1545274900000000,  0.4703091300000000 ]
     mass: 14.006700
   - symbol: N  # 19
     coordinates: [  0.5232247799999999,  0.5104129800000000,  0.2500000000000000 ]
     mass: 14.006700
   - symbol: N  # 20
     coordinates: [  0.5232247799999999,  0.9895870200000000,  0.7500000000000000 ]
     mass: 14.006700
   - symbol: Sr # 21
     coordinates: [  0.0421370300000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 87.620000
   - symbol: Sr # 22
     coordinates: [  0.9578629700000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 87.620000
   - symbol: Sr # 23
     coordinates: [  0.9578629700000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 87.620000
   - symbol: Sr # 24
     coordinates: [  0.0421370300000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 87.620000
   - symbol: Sr # 25
     coordinates: [  0.4934535500000000,  0.7352683400000000,  0.7500000000000000 ]
     mass: 87.620000
   - symbol: Sr # 26
     coordinates: [  0.4934535500000000,  0.7647316600000000,  0.2500000000000000 ]
     mass: 87.620000
   - symbol: Sr # 27
     coordinates: [  0.8131963800000001,  0.9191533100000000,  0.2500000000000000 ]
     mass: 87.620000
   - symbol: Sr # 28
     coordinates: [  0.8131963800000001,  0.5808466900000000,  0.7500000000000000 ]
     mass: 87.620000
   - symbol: Sr # 29
     coordinates: [  0.1868036200000000,  0.0808466900000000,  0.7500000000000000 ]
     mass: 87.620000
   - symbol: Sr # 30
     coordinates: [  0.1868036200000000,  0.4191533100000000,  0.2500000000000000 ]
     mass: 87.620000
   - symbol: Sr # 31
     coordinates: [  0.2905260500000000,  0.5753342200000000,  0.9935425300000000 ]
     mass: 87.620000
   - symbol: Sr # 32
     coordinates: [  0.2905260500000000,  0.9246657800000000,  0.0064574700000000 ]
     mass: 87.620000
   - symbol: Sr # 33
     coordinates: [  0.7094739500000000,  0.4246657800000000,  0.4935425300000000 ]
     mass: 87.620000
   - symbol: Sr # 34
     coordinates: [  0.7094739500000000,  0.0753342200000000,  0.5064574700000000 ]
     mass: 87.620000
   - symbol: Sr # 35
     coordinates: [  0.7094739500000000,  0.4246657800000000,  0.0064574700000000 ]
     mass: 87.620000
   - symbol: Sr # 36
     coordinates: [  0.7094739500000000,  0.0753342200000000,  0.9935425300000000 ]
     mass: 87.620000
   - symbol: Sr # 37
     coordinates: [  0.2905260500000000,  0.5753342200000000,  0.5064574700000000 ]
     mass: 87.620000
   - symbol: Sr # 38
     coordinates: [  0.2905260500000000,  0.9246657800000000,  0.4935425300000000 ]
     mass: 87.620000
   - symbol: Sr # 39
     coordinates: [  0.5065464500000000,  0.2647316600000000,  0.2500000000000000 ]
     mass: 87.620000
   - symbol: Sr # 40
     coordinates: [  0.5065464500000000,  0.2352683400000000,  0.7500000000000000 ]
     mass: 87.620000
   - symbol: Nb # 41
     coordinates: [  0.7220592800000000,  0.5932353700000000,  0.2500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 42
     coordinates: [  0.7220592800000000,  0.9067646300000000,  0.7500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 43
     coordinates: [  0.2779407200000000,  0.4067646300000000,  0.7500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 44
     coordinates: [  0.2779407200000000,  0.0932353700000000,  0.2500000000000000 ]
     mass: 92.906380
   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
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44

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