Materials id 559551 / Cu4Bi4S9 / Pnma (62)

Phonon band structure

../../_images/mp-559551-band.png

Phonon DOS

../../_images/mp-559551-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559551-tprops.png

POSCAR.yaml

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

lattice:
- [    31.1076768500000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     3.8888769200000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.4626904900000000 ] # c
points:
- symbol: Cu # 1
  coordinates: [  0.8044491600000000,  0.2500000000000000,  0.4275825000000000 ]
  mass: 63.546000
- symbol: Cu # 2
  coordinates: [  0.8088645800000001,  0.7500000000000000,  0.8417834600000000 ]
  mass: 63.546000
- symbol: Cu # 3
  coordinates: [  0.3044491600000000,  0.2500000000000000,  0.0724175000000000 ]
  mass: 63.546000
- symbol: Cu # 4
  coordinates: [  0.5147225800000000,  0.7500000000000000,  0.9211184800000000 ]
  mass: 63.546000
- symbol: Cu # 5
  coordinates: [  0.1911354200000000,  0.2500000000000000,  0.1582165400000000 ]
  mass: 63.546000
- symbol: Cu # 6
  coordinates: [  0.8642070400000000,  0.2500000000000000,  0.8848512100000000 ]
  mass: 63.546000
- symbol: Cu # 7
  coordinates: [  0.0147225800000000,  0.7500000000000000,  0.5788815200000000 ]
  mass: 63.546000
- symbol: Cu # 8
  coordinates: [  0.4852774200000000,  0.2500000000000000,  0.0788815200000000 ]
  mass: 63.546000
- symbol: Cu # 9
  coordinates: [  0.3088645800000000,  0.7500000000000000,  0.6582165400000000 ]
  mass: 63.546000
- symbol: Cu # 10
  coordinates: [  0.6955508400000000,  0.7500000000000000,  0.9275825000000000 ]
  mass: 63.546000
- symbol: Cu # 11
  coordinates: [  0.6357929600000000,  0.7500000000000000,  0.3848512100000000 ]
  mass: 63.546000
- symbol: Cu # 12
  coordinates: [  0.1357929600000000,  0.7500000000000000,  0.1151487900000000 ]
  mass: 63.546000
- symbol: Cu # 13
  coordinates: [  0.6911354199999999,  0.2500000000000000,  0.3417834600000000 ]
  mass: 63.546000
- symbol: Cu # 14
  coordinates: [  0.1955508400000000,  0.7500000000000000,  0.5724175000000000 ]
  mass: 63.546000
- symbol: Cu # 15
  coordinates: [  0.9852774200000000,  0.2500000000000000,  0.4211184800000000 ]
  mass: 63.546000
- symbol: Cu # 16
  coordinates: [  0.3642070400000000,  0.2500000000000000,  0.6151487900000000 ]
  mass: 63.546000
- symbol: Bi # 17
  coordinates: [  0.2770857200000000,  0.2500000000000000,  0.3484411100000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.8935599700000000,  0.7500000000000000,  0.2263677700000000 ]
  mass: 208.980400
- symbol: Bi # 19
  coordinates: [  0.7229142800000000,  0.7500000000000000,  0.6515588900000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.7770857200000000,  0.2500000000000000,  0.1515588900000000 ]
  mass: 208.980400
- symbol: Bi # 21
  coordinates: [  0.5893485400000000,  0.2500000000000000,  0.0927448800000000 ]
  mass: 208.980400
- symbol: Bi # 22
  coordinates: [  0.0295970700000000,  0.7500000000000000,  0.1274521800000000 ]
  mass: 208.980400
- symbol: Bi # 23
  coordinates: [  0.0893485400000000,  0.2500000000000000,  0.4072551200000000 ]
  mass: 208.980400
- symbol: Bi # 24
  coordinates: [  0.6064400300000000,  0.2500000000000000,  0.7263677700000000 ]
  mass: 208.980400
- symbol: Bi # 25
  coordinates: [  0.9106514600000000,  0.7500000000000000,  0.5927448800000000 ]
  mass: 208.980400
- symbol: Bi # 26
  coordinates: [  0.2229142800000000,  0.7500000000000000,  0.8484411100000000 ]
  mass: 208.980400
- symbol: Bi # 27
  coordinates: [  0.4106514600000000,  0.7500000000000000,  0.9072551200000000 ]
  mass: 208.980400
- symbol: Bi # 28
  coordinates: [  0.5295970700000000,  0.7500000000000000,  0.3725478200000000 ]
  mass: 208.980400
- symbol: Bi # 29
  coordinates: [  0.1064400300000000,  0.2500000000000000,  0.7736322300000000 ]
  mass: 208.980400
- symbol: Bi # 30
  coordinates: [  0.3935599700000000,  0.7500000000000000,  0.2736322300000000 ]
  mass: 208.980400
- symbol: Bi # 31
  coordinates: [  0.9704029300000000,  0.2500000000000000,  0.8725478200000000 ]
  mass: 208.980400
- symbol: Bi # 32
  coordinates: [  0.4704029300000000,  0.2500000000000000,  0.6274521800000000 ]
  mass: 208.980400
- symbol: S  # 33
  coordinates: [  0.2361304900000000,  0.2500000000000000,  0.0095373900000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.8160972600000000,  0.7500000000000000,  0.3223733200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.8567748900000000,  0.2500000000000000,  0.0790426100000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.5989362499999999,  0.2500000000000000,  0.3286750500000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3567748900000000,  0.2500000000000000,  0.4209573900000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.4800836100000000,  0.2500000000000000,  0.8677077399999999 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.5863936700000000,  0.7500000000000000,  0.8920013700000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.9685617300000000,  0.2500000000000000,  0.1185073700000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.3160972600000000,  0.7500000000000000,  0.1776266800000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.4685617300000000,  0.2500000000000000,  0.3814926300000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.1432251100000000,  0.7500000000000000,  0.9209573900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5314382700000000,  0.7500000000000000,  0.6185073700000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.9136063300000000,  0.2500000000000000,  0.3920013700000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6432251100000000,  0.7500000000000000,  0.5790426100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.2638695100000000,  0.7500000000000000,  0.5095373900000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.3083098200000000,  0.2500000000000000,  0.7534412300000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.0199163900000000,  0.7500000000000000,  0.3677077400000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.6543225600000000,  0.7500000000000000,  0.0908486600000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.3456774400000000,  0.2500000000000000,  0.9091513400000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.1916901800000000,  0.7500000000000000,  0.2534412300000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.0314382700000000,  0.7500000000000000,  0.8814926300000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.6916901800000000,  0.7500000000000000,  0.2465587700000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.0863936700000000,  0.7500000000000000,  0.6079986300000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.4010637500000000,  0.7500000000000000,  0.6713249500000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.8456774400000000,  0.2500000000000000,  0.5908486600000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.7638695100000000,  0.7500000000000000,  0.9904626100000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.8083098200000000,  0.2500000000000000,  0.7465587700000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.4136063300000000,  0.2500000000000000,  0.1079986300000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.6839027400000000,  0.2500000000000000,  0.8223733200000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.1839027400000000,  0.2500000000000000,  0.6776266800000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.9800836100000000,  0.2500000000000000,  0.6322922600000001 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.7361304900000000,  0.2500000000000000,  0.4904626100000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.9010637500000001,  0.7500000000000000,  0.8286750500000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.0989362500000000,  0.2500000000000000,  0.1713249500000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.5199163900000000,  0.7500000000000000,  0.1322922600000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.1543225600000000,  0.7500000000000000,  0.4091513400000000 ]
  mass: 32.065000
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
- 65
- 66
- 67
- 68

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