Materials id 17513 / Tb2Ba4Cd3S10 / Cmc2_1 (36)

Phonon band structure

../../_images/mp-17513-band.png

Phonon DOS

../../_images/mp-17513-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17513-tprops.png

POSCAR.yaml

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

lattice:
- [     4.1326982599999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.8205360800000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    26.4263289499999985 ] # c
points:
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  mass: 32.065000
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- symbol: S  # 4
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- symbol: S  # 5
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- symbol: S  # 6
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- symbol: S  # 7
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- symbol: S  # 8
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- symbol: S  # 9
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- symbol: S  # 10
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- symbol: S  # 11
  coordinates: [  0.0000000000000000,  0.7878410400000000,  0.3766900800000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.5000000000000000,  0.7121589600000000,  0.8766900800000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.0000000000000000,  0.7933953200000000,  0.1318341300000000 ]
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- symbol: S  # 14
  coordinates: [  0.5000000000000000,  0.7066046800000000,  0.6318341300000000 ]
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- symbol: S  # 15
  coordinates: [  0.0000000000000000,  0.9285690599999999,  0.2467891000000000 ]
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  coordinates: [  0.5000000000000000,  0.5714309400000001,  0.7467891000000000 ]
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- symbol: S  # 17
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  coordinates: [  0.5000000000000000,  0.5159559800000000,  0.9321840000000000 ]
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- symbol: S  # 19
  coordinates: [  0.5000000000000000,  0.5092904300000000,  0.5706502200000000 ]
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  coordinates: [  0.0000000000000000,  0.9907095700000000,  0.0706502200000000 ]
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- symbol: S  # 21
  coordinates: [  0.5000000000000000,  0.0779897900000000,  0.3209840600000000 ]
  mass: 32.065000
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  coordinates: [  0.0000000000000000,  0.4220102100000000,  0.8209840600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.5000000000000000,  0.0932224200000000,  0.1841577000000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.0000000000000000,  0.4067775800000000,  0.6841577000000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.5000000000000000,  0.1514732300000000,  0.4893700400000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0000000000000000,  0.3485267700000000,  0.9893700400000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.5000000000000000,  0.1563249800000000,  0.0181446300000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.0000000000000000,  0.3436750200000000,  0.5181446300000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.5000000000000000,  0.2658915800000000,  0.7694052400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0000000000000000,  0.2341084200000000,  0.2694052400000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5000000000000000,  0.2878410400000000,  0.3766900800000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.0000000000000000,  0.2121589600000000,  0.8766900800000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.5000000000000000,  0.2933953200000000,  0.1318341300000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0000000000000000,  0.2066046800000000,  0.6318341300000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5000000000000000,  0.4285690600000000,  0.2467891000000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0000000000000000,  0.0714309400000000,  0.7467891000000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.5000000000000000,  0.4840440200000000,  0.4321840000000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.0000000000000000,  0.0159559800000000,  0.9321840000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.0000000000000000,  0.0092904300000000,  0.5706502200000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.5000000000000000,  0.4907095700000000,  0.0706502200000000 ]
  mass: 32.065000
- symbol: Cd # 41
  coordinates: [  0.0000000000000000,  0.7828022700000000,  0.2317828700000000 ]
  mass: 112.411000
- symbol: Cd # 42
  coordinates: [  0.5000000000000000,  0.7171977300000000,  0.7317828700000000 ]
  mass: 112.411000
- symbol: Cd # 43
  coordinates: [  0.0000000000000000,  0.8397564199999999,  0.4613405500000000 ]
  mass: 112.411000
- symbol: Cd # 44
  coordinates: [  0.5000000000000000,  0.6602435800000001,  0.9613405500000000 ]
  mass: 112.411000
- symbol: Cd # 45
  coordinates: [  0.0000000000000000,  0.8467022500000000,  0.0441218200000000 ]
  mass: 112.411000
- symbol: Cd # 46
  coordinates: [  0.5000000000000000,  0.6532977500000000,  0.5441218200000000 ]
  mass: 112.411000
- symbol: Cd # 47
  coordinates: [  0.5000000000000000,  0.2828022700000000,  0.2317828700000000 ]
  mass: 112.411000
- symbol: Cd # 48
  coordinates: [  0.0000000000000000,  0.2171977300000000,  0.7317828700000000 ]
  mass: 112.411000
- symbol: Cd # 49
  coordinates: [  0.5000000000000000,  0.3397564200000000,  0.4613405500000000 ]
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- symbol: Cd # 50
  coordinates: [  0.0000000000000000,  0.1602435800000000,  0.9613405500000000 ]
  mass: 112.411000
- symbol: Cd # 51
  coordinates: [  0.5000000000000000,  0.3467022500000000,  0.0441218200000000 ]
  mass: 112.411000
- symbol: Cd # 52
  coordinates: [  0.0000000000000000,  0.1532977500000000,  0.5441218200000000 ]
  mass: 112.411000
- symbol: Ba # 53
  coordinates: [  0.5000000000000000,  0.9049449200000000,  0.3386397700000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.0000000000000000,  0.5950550800000000,  0.8386397700000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.5000000000000000,  0.9256779800000000,  0.1563157500000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.0000000000000000,  0.5743220200000000,  0.6563157500000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.0000000000000000,  0.8359159400000000,  0.6099132200000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.5000000000000000,  0.6640840600000000,  0.1099132200000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.0000000000000000,  0.8386014800000000,  0.8915392300000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.5000000000000000,  0.6613985200000000,  0.3915392300000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.0000000000000000,  0.4049449200000000,  0.3386397700000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.5000000000000000,  0.0950550800000000,  0.8386397700000000 ]
  mass: 137.327000
- symbol: Ba # 63
  coordinates: [  0.0000000000000000,  0.4256779800000000,  0.1563157500000000 ]
  mass: 137.327000
- symbol: Ba # 64
  coordinates: [  0.5000000000000000,  0.0743220200000000,  0.6563157500000000 ]
  mass: 137.327000
- symbol: Ba # 65
  coordinates: [  0.5000000000000000,  0.3359159400000000,  0.6099132200000000 ]
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- symbol: Ba # 66
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- symbol: Ba # 67
  coordinates: [  0.5000000000000000,  0.3386014800000000,  0.8915392300000000 ]
  mass: 137.327000
- symbol: Ba # 68
  coordinates: [  0.0000000000000000,  0.1613985200000000,  0.3915392300000000 ]
  mass: 137.327000
- symbol: Tb # 69
  coordinates: [  0.5000000000000000,  0.9960925400000000,  0.4994442100000000 ]
  mass: 158.925350
- symbol: Tb # 70
  coordinates: [  0.0000000000000000,  0.5039074600000000,  0.9994442100000001 ]
  mass: 158.925350
- symbol: Tb # 71
  coordinates: [  0.0000000000000000,  0.9184648300000000,  0.7536133400000000 ]
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- symbol: Tb # 72
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- symbol: Tb # 73
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- symbol: Tb # 74
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- symbol: Tb # 75
  coordinates: [  0.5000000000000000,  0.4184648300000000,  0.7536133400000000 ]
  mass: 158.925350
- symbol: Tb # 76
  coordinates: [  0.0000000000000000,  0.0815351700000000,  0.2536133400000000 ]
  mass: 158.925350
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

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