Materials id 8863 / Ba3MoN4 / Pbca (61)

Phonon band structure

../../_images/mp-8863-band.png

Phonon DOS

../../_images/mp-8863-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/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 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 References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license