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/ `_
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license