Materials id 23549 / Bi3B5O12 / Pnma (62)

Phonon band structure

../../_images/mp-23549-band.png

Phonon DOS

../../_images/mp-23549-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23549-tprops.png

POSCAR.yaml

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

lattice:
- [     6.5588811199999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7510775599999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.3849866199999994 ] # c
points:
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  mass: 10.811000
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  coordinates: [  0.9310956500000001,  0.2500000000000000,  0.3889286700000000 ]
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- symbol: B  # 3
  coordinates: [  0.5689043499999999,  0.7500000000000000,  0.8889286700000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.0689043500000000,  0.7500000000000000,  0.6110713300000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.6270577400000000,  0.9045526000000000,  0.7677591900000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1270577400000000,  0.5954474000000000,  0.7322408100000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.3729422600000000,  0.4045526000000000,  0.2322408100000000 ]
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- symbol: B  # 8
  coordinates: [  0.8729422600000000,  0.0954474000000000,  0.2677591900000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.3729422600000000,  0.0954474000000000,  0.2322408100000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.8729422600000000,  0.4045526000000000,  0.2677591900000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6270577400000000,  0.5954474000000000,  0.7677591900000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.1270577400000000,  0.9045526000000000,  0.7322408100000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.3303151700000000,  0.2500000000000000,  0.9804173700000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.8303151700000000,  0.2500000000000000,  0.5195826300000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.6696848300000000,  0.7500000000000000,  0.0195826300000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.1696848300000000,  0.7500000000000000,  0.4804173700000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.7029696600000001,  0.2500000000000000,  0.0119184900000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2029696600000000,  0.2500000000000000,  0.4880815100000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.2970303400000000,  0.7500000000000000,  0.9880815100000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.7970303399999999,  0.7500000000000000,  0.5119184900000000 ]
  mass: 10.811000
- symbol: O  # 21
  coordinates: [  0.2731554300000000,  0.2500000000000000,  0.0529489400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7731554300000000,  0.2500000000000000,  0.4470510600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7268445700000000,  0.7500000000000000,  0.9470510599999999 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2268445700000000,  0.7500000000000000,  0.5529489400000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3847020900000000,  0.2500000000000000,  0.2703209600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8847020900000000,  0.2500000000000000,  0.2296790400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6152979100000000,  0.7500000000000000,  0.7296790399999999 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1152979100000000,  0.7500000000000000,  0.7703209600000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6338701700000000,  0.2500000000000000,  0.0866668400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1338701700000000,  0.2500000000000000,  0.4133331600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3661298300000000,  0.7500000000000000,  0.9133331600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8661298300000000,  0.7500000000000000,  0.5866668400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5286647799999999,  0.2500000000000000,  0.9591979600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0286647800000000,  0.2500000000000000,  0.5408020400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4713352200000000,  0.7500000000000000,  0.0408020400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9713352200000001,  0.7500000000000000,  0.4591979600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6175892300000000,  0.9067869600000000,  0.8428479100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1175892300000000,  0.5932130400000000,  0.6571520900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3824107700000000,  0.4067869600000000,  0.1571520900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8824107700000000,  0.0932130400000000,  0.3428479100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3824107700000000,  0.0932130400000000,  0.1571520900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8824107700000000,  0.4067869600000000,  0.3428479100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6175892300000000,  0.5932130400000000,  0.8428479100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1175892300000000,  0.9067869600000000,  0.6571520900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6445550000000000,  0.0566087300000000,  0.7317634400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1445550000000000,  0.4433912700000000,  0.7682365600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3554450000000000,  0.5566087300000000,  0.2682365600000000 ]
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- symbol: O  # 48
  coordinates: [  0.8554450000000000,  0.9433912700000000,  0.2317634400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3554450000000000,  0.9433912700000000,  0.2682365600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8554450000000000,  0.5566087300000000,  0.2317634400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6445550000000000,  0.4433912700000000,  0.7317634400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1445550000000000,  0.0566087300000000,  0.7682365600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1755291800000000,  0.9084908600000000,  0.9999395900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6755291800000000,  0.5915091400000000,  0.5000604100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8244708200000000,  0.4084908600000000,  0.0000604100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3244708200000000,  0.0915091400000000,  0.4999395900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8244708200000000,  0.0915091400000000,  0.0000604100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3244708200000000,  0.4084908600000000,  0.4999395900000000 ]
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- symbol: O  # 59
  coordinates: [  0.1755291800000000,  0.5915091400000000,  0.9999395900000000 ]
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- symbol: O  # 60
  coordinates: [  0.6755291800000000,  0.9084908600000000,  0.5000604100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8398636000000000,  0.2500000000000000,  0.8510981500000000 ]
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  coordinates: [  0.3398636000000000,  0.2500000000000000,  0.6489018500000000 ]
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- symbol: O  # 63
  coordinates: [  0.1601364000000000,  0.7500000000000000,  0.1489018500000000 ]
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- symbol: O  # 64
  coordinates: [  0.6601364000000000,  0.7500000000000000,  0.3510981500000000 ]
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- symbol: O  # 65
  coordinates: [  0.1859929100000000,  0.2500000000000000,  0.9246673200000000 ]
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- symbol: O  # 66
  coordinates: [  0.6859929100000000,  0.2500000000000000,  0.5753326800000000 ]
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- symbol: O  # 67
  coordinates: [  0.8140070900000000,  0.7500000000000000,  0.0753326800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.3140070900000000,  0.7500000000000000,  0.4246673200000000 ]
  mass: 15.999400
- symbol: Bi # 69
  coordinates: [  0.9844355600000000,  0.0150997300000000,  0.9027266600000000 ]
  mass: 208.980400
- symbol: Bi # 70
  coordinates: [  0.4844355600000000,  0.4849002700000000,  0.5972733400000000 ]
  mass: 208.980400
- symbol: Bi # 71
  coordinates: [  0.0155644400000000,  0.5150997300000000,  0.0972733400000000 ]
  mass: 208.980400
- symbol: Bi # 72
  coordinates: [  0.5155644400000000,  0.9849002700000000,  0.4027266600000000 ]
  mass: 208.980400
- symbol: Bi # 73
  coordinates: [  0.0155644400000000,  0.9849002700000000,  0.0972733400000000 ]
  mass: 208.980400
- symbol: Bi # 74
  coordinates: [  0.5155644400000000,  0.5150997300000000,  0.4027266600000000 ]
  mass: 208.980400
- symbol: Bi # 75
  coordinates: [  0.9844355600000000,  0.4849002700000000,  0.9027266600000000 ]
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- symbol: Bi # 76
  coordinates: [  0.4844355600000000,  0.0150997300000000,  0.5972733400000000 ]
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- symbol: Bi # 77
  coordinates: [  0.5350805800000000,  0.2500000000000000,  0.8143217800000000 ]
  mass: 208.980400
- symbol: Bi # 78
  coordinates: [  0.0350805800000000,  0.2500000000000000,  0.6856782200000000 ]
  mass: 208.980400
- symbol: Bi # 79
  coordinates: [  0.4649194200000000,  0.7500000000000000,  0.1856782200000000 ]
  mass: 208.980400
- symbol: Bi # 80
  coordinates: [  0.9649194200000000,  0.7500000000000000,  0.3143217800000000 ]
  mass: 208.980400
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

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