Materials id 8863 / Ba3MoN4 / Pbca (61)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-8863-20180417.tar.lzma <./mp-8863-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8863/ <https://www.materialsproject.org/materials/mp-8863/>`_

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

.. image:: mp-8863-band.png

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

.. image:: mp-8863-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8863-tprops.png

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

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

::

   lattice:
   - [    10.3082133599999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.1184850999999991,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.8388238000000001 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.7875004900000000,  0.8228828300000000,  0.2275277800000000 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.2875004900000000,  0.6771171700000000,  0.7724722200000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.7124995100000000,  0.1771171700000000,  0.7275277800000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.2124995100000000,  0.3228828300000000,  0.2724722200000000 ]
     mass: 14.006700
   - symbol: N  # 5
     coordinates: [  0.2124995100000000,  0.1771171700000000,  0.7724722200000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.7124995100000000,  0.3228828300000000,  0.2275277800000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.2875004900000000,  0.8228828300000000,  0.2724722200000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.7875004900000000,  0.6771171700000000,  0.7275277800000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.8107282200000000,  0.5349625000000000,  0.4951494300000000 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.3107282200000000,  0.9650375000000000,  0.5048505700000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.6892717800000000,  0.4650375000000000,  0.9951494300000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.1892717800000000,  0.0349625000000000,  0.0048505700000000 ]
     mass: 14.006700
   - symbol: N  # 13
     coordinates: [  0.1892717800000000,  0.4650375000000000,  0.5048505700000000 ]
     mass: 14.006700
   - symbol: N  # 14
     coordinates: [  0.6892717800000000,  0.0349625000000000,  0.4951494300000000 ]
     mass: 14.006700
   - symbol: N  # 15
     coordinates: [  0.3107282200000000,  0.5349625000000000,  0.0048505700000000 ]
     mass: 14.006700
   - symbol: N  # 16
     coordinates: [  0.6205667700000000,  0.7824190700000000,  0.9945899499999999 ]
     mass: 14.006700
   - symbol: N  # 17
     coordinates: [  0.5698965200000000,  0.9846293500000000,  0.1522361600000000 ]
     mass: 14.006700
   - symbol: N  # 18
     coordinates: [  0.0698965200000000,  0.5153706500000000,  0.8477638400000000 ]
     mass: 14.006700
   - symbol: N  # 19
     coordinates: [  0.9301034800000000,  0.0153706500000000,  0.6522361600000000 ]
     mass: 14.006700
   - symbol: N  # 20
     coordinates: [  0.4301034800000000,  0.4846293500000000,  0.3477638400000000 ]
     mass: 14.006700
   - symbol: N  # 21
     coordinates: [  0.4301034800000000,  0.0153706500000000,  0.8477638400000000 ]
     mass: 14.006700
   - symbol: N  # 22
     coordinates: [  0.9301034800000000,  0.4846293500000000,  0.1522361600000000 ]
     mass: 14.006700
   - symbol: N  # 23
     coordinates: [  0.0698965200000000,  0.9846293500000000,  0.3477638400000000 ]
     mass: 14.006700
   - symbol: N  # 24
     coordinates: [  0.5698965200000000,  0.5153706500000000,  0.6522361600000000 ]
     mass: 14.006700
   - symbol: N  # 25
     coordinates: [  0.6205667700000000,  0.7175809300000000,  0.4945899500000000 ]
     mass: 14.006700
   - symbol: N  # 26
     coordinates: [  0.1205667700000000,  0.7824190700000000,  0.5054100500000001 ]
     mass: 14.006700
   - symbol: N  # 27
     coordinates: [  0.8794332300000000,  0.2824190700000000,  0.9945899499999999 ]
     mass: 14.006700
   - symbol: N  # 28
     coordinates: [  0.3794332300000000,  0.2175809300000000,  0.0054100500000000 ]
     mass: 14.006700
   - symbol: N  # 29
     coordinates: [  0.3794332300000000,  0.2824190700000000,  0.5054100500000001 ]
     mass: 14.006700
   - symbol: N  # 30
     coordinates: [  0.8794332300000000,  0.2175809300000000,  0.4945899500000000 ]
     mass: 14.006700
   - symbol: N  # 31
     coordinates: [  0.1205667700000000,  0.7175809300000000,  0.0054100500000000 ]
     mass: 14.006700
   - symbol: N  # 32
     coordinates: [  0.8107282200000000,  0.9650375000000000,  0.9951494300000000 ]
     mass: 14.006700
   - symbol: Mo # 33
     coordinates: [  0.6967253799999999,  0.8867385000000000,  0.0960141900000000 ]
     mass: 95.940000
   - symbol: Mo # 34
     coordinates: [  0.1967253800000000,  0.6132615000000000,  0.9039858100000000 ]
     mass: 95.940000
   - symbol: Mo # 35
     coordinates: [  0.8032746200000001,  0.1132615000000000,  0.5960141900000000 ]
     mass: 95.940000
   - symbol: Mo # 36
     coordinates: [  0.3032746200000000,  0.3867385000000000,  0.4039858100000000 ]
     mass: 95.940000
   - symbol: Mo # 37
     coordinates: [  0.3032746200000000,  0.1132615000000000,  0.9039858100000000 ]
     mass: 95.940000
   - symbol: Mo # 38
     coordinates: [  0.8032746200000001,  0.3867385000000000,  0.0960141900000000 ]
     mass: 95.940000
   - symbol: Mo # 39
     coordinates: [  0.1967253800000000,  0.8867385000000000,  0.4039858100000000 ]
     mass: 95.940000
   - symbol: Mo # 40
     coordinates: [  0.6967253799999999,  0.6132615000000000,  0.5960141900000000 ]
     mass: 95.940000
   - symbol: Ba # 41
     coordinates: [  0.5301303000000001,  0.8939291300000000,  0.3736412400000000 ]
     mass: 137.327000
   - symbol: Ba # 42
     coordinates: [  0.1986490900000000,  0.8826393200000000,  0.7204991400000000 ]
     mass: 137.327000
   - symbol: Ba # 43
     coordinates: [  0.8013509100000000,  0.3826393200000000,  0.7795008600000000 ]
     mass: 137.327000
   - symbol: Ba # 44
     coordinates: [  0.3013509100000000,  0.1173606800000000,  0.2204991400000000 ]
     mass: 137.327000
   - symbol: Ba # 45
     coordinates: [  0.3013509100000000,  0.3826393200000000,  0.7204991400000000 ]
     mass: 137.327000
   - symbol: Ba # 46
     coordinates: [  0.8013509100000000,  0.1173606800000000,  0.2795008600000000 ]
     mass: 137.327000
   - symbol: Ba # 47
     coordinates: [  0.1986490900000000,  0.6173606800000000,  0.2204991400000000 ]
     mass: 137.327000
   - symbol: Ba # 48
     coordinates: [  0.6986490900000000,  0.8826393200000000,  0.7795008600000000 ]
     mass: 137.327000
   - symbol: Ba # 49
     coordinates: [  0.6986490900000000,  0.6173606800000000,  0.2795008600000000 ]
     mass: 137.327000
   - symbol: Ba # 50
     coordinates: [  0.0301303000000000,  0.6060708700000000,  0.6263587600000000 ]
     mass: 137.327000
   - symbol: Ba # 51
     coordinates: [  0.9698696999999999,  0.1060708700000000,  0.8736412400000000 ]
     mass: 137.327000
   - symbol: Ba # 52
     coordinates: [  0.4698697000000000,  0.3939291300000000,  0.1263587600000000 ]
     mass: 137.327000
   - symbol: Ba # 53
     coordinates: [  0.4698697000000000,  0.1060708700000000,  0.6263587600000000 ]
     mass: 137.327000
   - symbol: Ba # 54
     coordinates: [  0.9698696999999999,  0.3939291300000000,  0.3736412400000000 ]
     mass: 137.327000
   - symbol: Ba # 55
     coordinates: [  0.0301303000000000,  0.8939291300000000,  0.1263587600000000 ]
     mass: 137.327000
   - symbol: Ba # 56
     coordinates: [  0.5301303000000001,  0.6060708700000000,  0.8736412400000000 ]
     mass: 137.327000
   - symbol: Ba # 57
     coordinates: [  0.8729351100000000,  0.8560839000000000,  0.4720895000000000 ]
     mass: 137.327000
   - symbol: Ba # 58
     coordinates: [  0.3729351100000000,  0.6439161000000000,  0.5279104999999999 ]
     mass: 137.327000
   - symbol: Ba # 59
     coordinates: [  0.6270648900000000,  0.1439161000000000,  0.9720895000000001 ]
     mass: 137.327000
   - symbol: Ba # 60
     coordinates: [  0.1270648900000000,  0.3560839000000000,  0.0279105000000000 ]
     mass: 137.327000
   - symbol: Ba # 61
     coordinates: [  0.1270648900000000,  0.1439161000000000,  0.5279104999999999 ]
     mass: 137.327000
   - symbol: Ba # 62
     coordinates: [  0.6270648900000000,  0.3560839000000000,  0.4720895000000000 ]
     mass: 137.327000
   - symbol: Ba # 63
     coordinates: [  0.3729351100000000,  0.8560839000000000,  0.0279105000000000 ]
     mass: 137.327000
   - symbol: Ba # 64
     coordinates: [  0.8729351100000000,  0.6439161000000000,  0.9720895000000001 ]
     mass: 137.327000
   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
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60
   - 61
   - 62
   - 63
   - 64

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