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