Materials id 4672 / TbPS4 / bdt

Phonon band structure

../../_images/mp-4672-band.png

Phonon DOS

../../_images/mp-4672-dos.png

Thermal properties at constant volume

../../_images/mp-4672-tprops.png

POSCAR.yaml

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

lattice:
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- [     0.0000000000000000,    10.5973706799999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.8520066499999999 ] # c
points:
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- symbol: P  # 16
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- symbol: S  # 17
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- symbol: S  # 25
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- symbol: S  # 26
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- symbol: S  # 27
  coordinates: [  0.5677259800000000,  0.7530429800000000,  0.2849612800000000 ]
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- symbol: S  # 28
  coordinates: [  0.7530429800000000,  0.5677259800000000,  0.2150387200000000 ]
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- symbol: S  # 29
  coordinates: [  0.2469570200000000,  0.4322740200000000,  0.2150387200000000 ]
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- symbol: S  # 30
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- symbol: S  # 31
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- symbol: S  # 32
  coordinates: [  0.2469570200000000,  0.0677259800000000,  0.5349612800000000 ]
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- symbol: S  # 33
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- symbol: S  # 34
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- symbol: S  # 35
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- symbol: S  # 36
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- symbol: S  # 37
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- symbol: S  # 39
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- symbol: S  # 40
  coordinates: [  0.2530429800000000,  0.9322740200000000,  0.2150387200000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.5857386300000000,  0.1392488500000000,  0.6224252200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.6392488500000000,  0.4142613700000000,  0.3724252200000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.3607511500000000,  0.5857386300000000,  0.3724252200000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5857386300000000,  0.3607511500000000,  0.1275747800000000 ]
  mass: 32.065000
- symbol: S  # 45
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- symbol: S  # 46
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- symbol: S  # 47
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- symbol: S  # 48
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- symbol: S  # 50
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- symbol: S  # 51
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- symbol: S  # 52
  coordinates: [  0.6392488500000000,  0.9142613700000000,  0.8775747800000000 ]
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- symbol: S  # 53
  coordinates: [  0.4142613700000000,  0.1392488500000000,  0.1224252200000000 ]
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- symbol: S  # 55
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- symbol: S  # 72
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- symbol: S  # 73
  coordinates: [  0.0857386300000000,  0.6392488500000000,  0.1224252200000000 ]
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- symbol: S  # 76
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- symbol: S  # 77
  coordinates: [  0.9142613700000000,  0.1392488500000000,  0.6275747800000000 ]
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- symbol: S  # 78
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- symbol: S  # 79
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  mass: 32.065000
- symbol: S  # 80
  coordinates: [  0.9142613700000000,  0.3607511500000000,  0.1224252200000000 ]
  mass: 32.065000
- symbol: Tb # 81
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 158.925350
- symbol: Tb # 82
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 158.925350
- symbol: Tb # 83
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 158.925350
- symbol: Tb # 84
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 158.925350
- symbol: Tb # 85
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 158.925350
- symbol: Tb # 86
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 158.925350
- symbol: Tb # 87
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 158.925350
- symbol: Tb # 88
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 158.925350
- symbol: Tb # 89
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 158.925350
- symbol: Tb # 90
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 158.925350
- symbol: Tb # 91
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 158.925350
- symbol: Tb # 92
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 158.925350
- symbol: Tb # 93
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Tb # 94
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 158.925350
- symbol: Tb # 95
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 158.925350
- symbol: Tb # 96
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  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
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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