Materials id 556117 / Ga3Pb5F19 / I4cm (108)

Phonon band structure

../../_images/mp-556117-band.png

Phonon DOS

../../_images/mp-556117-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556117-tprops.png

POSCAR.yaml

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

lattice:
- [    14.2183952100000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.2183952100000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.7283817099999998 ] # c
points:
- symbol: Ga # 1
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  mass: 69.723000
- symbol: Ga # 2
  coordinates: [  0.8400972600000000,  0.6599027400000000,  0.9680234000000000 ]
  mass: 69.723000
- symbol: Ga # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6854055300000000 ]
  mass: 69.723000
- symbol: Ga # 4
  coordinates: [  0.1599027400000000,  0.3400972600000000,  0.9680234000000000 ]
  mass: 69.723000
- symbol: Ga # 5
  coordinates: [  0.8400972600000000,  0.3400972600000000,  0.4680234000000000 ]
  mass: 69.723000
- symbol: Ga # 6
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  mass: 69.723000
- symbol: Ga # 7
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  mass: 69.723000
- symbol: Ga # 8
  coordinates: [  0.3400972600000000,  0.1599027400000000,  0.4680234000000000 ]
  mass: 69.723000
- symbol: Ga # 9
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  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.6599027400000000,  0.8400972600000000,  0.4680234000000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.3400972600000000,  0.8400972600000000,  0.9680234000000000 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.6599027400000000,  0.1599027400000000,  0.9680234000000000 ]
  mass: 69.723000
- symbol: Pb # 13
  coordinates: [  0.2767250500000000,  0.5741647700000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: Pb # 14
  coordinates: [  0.7232749500000000,  0.4258352300000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: Pb # 15
  coordinates: [  0.2767250500000000,  0.4258352300000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 16
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6162276700000000 ]
  mass: 207.200000
- symbol: Pb # 17
  coordinates: [  0.0741647700000000,  0.2232749500000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.9258352300000000,  0.2232749500000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.0741647700000000,  0.7767250500000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.7232749500000000,  0.5741647700000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 21
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1162276700000000 ]
  mass: 207.200000
- symbol: Pb # 22
  coordinates: [  0.9258352300000000,  0.7767250500000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 23
  coordinates: [  0.7767250500000000,  0.0741647700000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 24
  coordinates: [  0.2232749500000000,  0.9258352300000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 25
  coordinates: [  0.7767250500000000,  0.9258352300000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1162276700000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.5741647700000000,  0.7232749500000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.4258352300000000,  0.7232749500000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 29
  coordinates: [  0.5741647700000000,  0.2767250500000000,  0.5223879900000000 ]
  mass: 207.200000
- symbol: Pb # 30
  coordinates: [  0.2232749500000000,  0.0741647700000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: Pb # 31
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6162276700000000 ]
  mass: 207.200000
- symbol: Pb # 32
  coordinates: [  0.4258352300000000,  0.2767250500000000,  0.0223879900000000 ]
  mass: 207.200000
- symbol: F  # 33
  coordinates: [  0.1188417600000000,  0.3811582400000000,  0.5079720500000000 ]
  mass: 18.998403
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- symbol: F  # 36
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- symbol: F  # 37
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- symbol: F  # 38
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- symbol: F  # 39
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- symbol: F  # 40
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- symbol: F  # 41
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  coordinates: [  0.8110169800000000,  0.4399188300000000,  0.6282835900000000 ]
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- symbol: F  # 52
  coordinates: [  0.9454547300000000,  0.1205051600000000,  0.6742402400000000 ]
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- symbol: F  # 53
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- symbol: F  # 54
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- symbol: F  # 55
  coordinates: [  0.0545452700000000,  0.8794948400000000,  0.6742402400000000 ]
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- symbol: F  # 56
  coordinates: [  0.1889830200000000,  0.4399188300000000,  0.1282835900000000 ]
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- symbol: F  # 57
  coordinates: [  0.2563569100000000,  0.3908948000000000,  0.8212845200000000 ]
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- symbol: F  # 58
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.9310085400000000 ]
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- symbol: F  # 59
  coordinates: [  0.9259158700000000,  0.5740841300000000,  0.8662230600000000 ]
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- symbol: F  # 60
  coordinates: [  0.2464671300000000,  0.7464671300000000,  0.5565679200000000 ]
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- symbol: F  # 61
  coordinates: [  0.8811582400000000,  0.3811582400000000,  0.0079720500000000 ]
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- symbol: F  # 62
  coordinates: [  0.1091052000000000,  0.7563569100000000,  0.3212845200000000 ]
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- symbol: F  # 81
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- symbol: F  # 82
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- symbol: F  # 83
  coordinates: [  0.3110169800000000,  0.0600811700000000,  0.6282835900000000 ]
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  coordinates: [  0.3908948000000000,  0.7436430900000000,  0.8212845200000000 ]
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  coordinates: [  0.5600811700000000,  0.1889830200000000,  0.1282835900000000 ]
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  coordinates: [  0.6091052000000000,  0.7436430900000000,  0.3212845200000000 ]
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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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108

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