Materials id 569921 / Nb3H12C4NCl9 / P-3m1 (164)

Phonon band structure

../../_images/mp-569921-band.png

Phonon DOS

../../_images/mp-569921-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-569921-tprops.png

POSCAR.yaml

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

lattice:
- [    10.9144451399999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.4572225699999999,     9.4521867600000000,    -0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.6500846599999992 ] # c
points:
- symbol: Nb # 1
  coordinates: [  0.9077752900000000,  0.0922247100000000,  0.8570198400000000 ]
  mass: 92.906380
- symbol: Nb # 2
  coordinates: [  0.0922247100000000,  0.1844494300000000,  0.1429801600000000 ]
  mass: 92.906380
- symbol: Nb # 3
  coordinates: [  0.1844494300000000,  0.0922247100000000,  0.8570198400000000 ]
  mass: 92.906380
- symbol: Nb # 4
  coordinates: [  0.9077752900000000,  0.8155505700000000,  0.8570198400000000 ]
  mass: 92.906380
- symbol: Nb # 5
  coordinates: [  0.8155505700000000,  0.9077752900000000,  0.1429801600000000 ]
  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.0922247100000000,  0.9077752900000000,  0.1429801600000000 ]
  mass: 92.906380
- symbol: H  # 7
  coordinates: [  0.5931651400000000,  0.1863302700000000,  0.4778775600000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.4068348600000000,  0.8136697300000000,  0.5221224400000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.4433358600000000,  0.7216679300000000,  0.9208788000000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.7216679300000000,  0.2783320700000000,  0.0791212000000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.2783320700000000,  0.7216679300000000,  0.9208788000000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.5173303100000000,  0.6479499200000000,  0.6920779800000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.1863302700000000,  0.5931651400000000,  0.5221224400000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.2783320700000000,  0.5566641400000000,  0.9208788000000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.8693803900000000,  0.3520500800000000,  0.3079220200000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.4826696900000000,  0.3520500800000000,  0.3079220200000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.4826696900000000,  0.1306196100000000,  0.3079220200000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.6479499200000000,  0.5173303100000000,  0.3079220200000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.7216679300000000,  0.4433358600000000,  0.0791212000000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.5931651400000000,  0.4068348600000000,  0.4778775600000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.1306196100000000,  0.6479499200000000,  0.6920779800000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.8693803900000000,  0.5173303100000000,  0.3079220200000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.3520500800000000,  0.4826696900000000,  0.6920779800000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.5173303100000000,  0.8693803900000000,  0.6920779800000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.5566641400000000,  0.2783320700000000,  0.0791212000000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.8136697300000000,  0.4068348600000000,  0.4778775600000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.6479499200000000,  0.1306196100000000,  0.3079220200000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.4068348600000000,  0.5931651400000000,  0.5221224400000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.3520500800000000,  0.8693803900000000,  0.6920779800000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.1306196100000000,  0.4826696900000000,  0.6920779800000000 ]
  mass: 1.007940
- symbol: C  # 31
  coordinates: [  0.8154260400000000,  0.4077130300000000,  0.3506852000000000 ]
  mass: 12.010700
- symbol: C  # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1206421200000000 ]
  mass: 12.010700
- symbol: C  # 33
  coordinates: [  0.5922869700000000,  0.4077130300000000,  0.3506852000000000 ]
  mass: 12.010700
- symbol: C  # 34
  coordinates: [  0.5922869700000000,  0.1845739600000000,  0.3506852000000000 ]
  mass: 12.010700
- symbol: C  # 35
  coordinates: [  0.4077130300000000,  0.5922869700000000,  0.6493148000000000 ]
  mass: 12.010700
- symbol: C  # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8793578800000000 ]
  mass: 12.010700
- symbol: C  # 37
  coordinates: [  0.1845739600000000,  0.5922869700000000,  0.6493148000000000 ]
  mass: 12.010700
- symbol: C  # 38
  coordinates: [  0.4077130300000000,  0.8154260400000000,  0.6493148000000000 ]
  mass: 12.010700
- symbol: N  # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2928546700000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7071453300000000 ]
  mass: 14.006700
- symbol: Cl # 41
  coordinates: [  0.2078725200000000,  0.1039362400000000,  0.3226910100000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [ -0.0000000000000000,  0.6863353900000000,  0.0000000000000000 ]
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- symbol: Cl # 43
  coordinates: [  0.1039362400000000,  0.8960637600000000,  0.6773089900000000 ]
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- symbol: Cl # 44
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  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.8960637600000000,  0.1039362400000000,  0.3226910100000000 ]
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- symbol: Cl # 46
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- symbol: Cl # 47
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- symbol: Cl # 48
  coordinates: [  0.3136646100000000,  0.3136646100000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.3992424700000000,  0.1996212300000000,  0.6943945600000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.1996212300000000,  0.3992424700000000,  0.3056054400000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.8003787700000000,  0.6007575300000000,  0.6943945600000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.6863353900000000, -0.0000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.6007575300000000,  0.8003787700000000,  0.3056054400000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.0000000000000000,  0.3136646100000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.7921274800000000,  0.8960637600000000,  0.6773089900000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.8960637600000000,  0.7921274800000000,  0.3226910100000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.1039362400000000,  0.2078725200000000,  0.6773089900000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.6863353900000000,  0.6863353900000000,  0.0000000000000000 ]
  mass: 35.453000
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

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