Materials id 24241 / Rb3B12H12I / R-3m (166)

Phonon band structure

../../_images/mp-24241-band.png

Phonon DOS

../../_images/mp-24241-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24241-tprops.png

POSCAR.yaml

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

lattice:
- [    10.2607078499999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.1303539300000001,     8.8860336600000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3557901000000001 ] # c
points:
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  mass: 1.007940
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  coordinates: [  0.1731173900000000,  0.8268826100000000,  0.6176951300000000 ]
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- symbol: H  # 4
  coordinates: [  0.8268826100000000,  0.1731173900000000,  0.3823048700000000 ]
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- symbol: H  # 5
  coordinates: [  0.8018636700000000,  0.9009318300000000,  0.7974851100000000 ]
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- symbol: H  # 6
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- symbol: H  # 8
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- symbol: H  # 9
  coordinates: [  0.1981363300000000,  0.0990681700000000,  0.2025148900000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.9009318300000000,  0.8018636700000000,  0.2025148900000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.3462347700000000,  0.1731173900000000,  0.3823048700000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.8268826100000000,  0.6537652300000000,  0.3823048700000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.3204319000000000,  0.1602159400000000,  0.9510284600000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.8397840600000001,  0.6795681000000000,  0.9510284600000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.8397840600000001,  0.1602159400000000,  0.9510284600000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.4935492800000000,  0.5064507200000000,  0.7156382100000001 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.4685303400000000,  0.2342651600000000,  0.1308184400000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.7657348400000000,  0.5314696600000000,  0.1308184400000000 ]
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- symbol: H  # 19
  coordinates: [  0.7657348400000000,  0.2342651600000000,  0.1308184400000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.5675985000000000,  0.4324015000000000,  0.5358482200000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.8648030000000000,  0.4324015000000000,  0.5358482200000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.5675985000000000,  0.1351970000000000,  0.5358482200000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.0129014300000000,  0.5064507200000000,  0.7156382100000001 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.4935492800000000,  0.9870985700000000,  0.7156382100000001 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.9870985700000000,  0.4935492800000000,  0.2843617900000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.5064507200000000,  0.0129014300000000,  0.2843617900000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.5064507200000000,  0.4935492800000000,  0.2843617900000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.1602159400000000,  0.8397840600000001,  0.0489715400000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.1351970000000000,  0.5675985000000000,  0.4641517800000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.4324015000000000,  0.8648030000000000,  0.4641517800000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.4324015000000000,  0.5675985000000000,  0.4641517800000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.2342651600000000,  0.7657348400000000,  0.8691815600000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.5314696600000000,  0.7657348400000000,  0.8691815600000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.2342651600000000,  0.4685303400000000,  0.8691815600000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.6795681000000000,  0.8397840600000001,  0.0489715400000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.1602159400000000,  0.3204319000000000,  0.0489715400000000 ]
  mass: 1.007940
- symbol: B  # 37
  coordinates: [  0.7599215100000000,  0.2400784900000000,  0.3613324300000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.2400784900000000,  0.7599215100000000,  0.6386675700000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.2400784900000000,  0.4801569900000000,  0.6386675700000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.5198430100000000,  0.7599215100000000,  0.6386675700000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1151154400000000,  0.0575577100000000,  0.1181491100000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.9424422900000000,  0.8848845600000000,  0.1181491100000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.9424422900000000,  0.0575577100000000,  0.1181491100000000 ]
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- symbol: B  # 44
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- symbol: B  # 45
  coordinates: [  0.8848845600000000,  0.9424422900000000,  0.8818508900000001 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.0575577100000000,  0.1151154400000000,  0.8818508900000001 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.4801569900000000,  0.2400784900000000,  0.3613324300000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.7599215100000000,  0.5198430100000000,  0.3613324300000000 ]
  mass: 10.811000
- symbol: B  # 49
  coordinates: [  0.4265881700000000,  0.5734118300000000,  0.6946657700000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.9067451600000001,  0.0932548400000000,  0.9720008999999999 ]
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- symbol: B  # 51
  coordinates: [  0.9067451600000001,  0.8134903200000000,  0.9720008999999999 ]
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- symbol: B  # 52
  coordinates: [  0.1865096800000000,  0.0932548400000000,  0.9720008999999999 ]
  mass: 10.811000
- symbol: B  # 53
  coordinates: [  0.7817821000000000,  0.3908910400000000,  0.4514824500000000 ]
  mass: 10.811000
- symbol: B  # 54
  coordinates: [  0.6091089600000000,  0.2182179000000000,  0.4514824500000000 ]
  mass: 10.811000
- symbol: B  # 55
  coordinates: [  0.6091089600000000,  0.3908910400000000,  0.4514824500000000 ]
  mass: 10.811000
- symbol: B  # 56
  coordinates: [  0.7242243700000000,  0.2757756300000000,  0.2151842200000000 ]
  mass: 10.811000
- symbol: B  # 57
  coordinates: [  0.5515512299999999,  0.2757756300000000,  0.2151842200000000 ]
  mass: 10.811000
- symbol: B  # 58
  coordinates: [  0.7242243700000000,  0.4484487700000000,  0.2151842200000000 ]
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- symbol: B  # 59
  coordinates: [  0.1468236500000000,  0.5734118300000000,  0.6946657700000000 ]
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- symbol: B  # 60
  coordinates: [  0.4265881700000000,  0.8531763500000000,  0.6946657700000000 ]
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- symbol: B  # 61
  coordinates: [  0.0932548400000000,  0.9067451600000001,  0.0279991000000000 ]
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- symbol: B  # 62
  coordinates: [  0.5734118300000000,  0.4265881700000000,  0.3053342300000000 ]
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- symbol: B  # 63
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  coordinates: [  0.2757756300000000,  0.7242243700000000,  0.7848157800000000 ]
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- symbol: B  # 68
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  coordinates: [  0.2182179000000000,  0.6091089600000000,  0.5485175500000000 ]
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- symbol: B  # 70
  coordinates: [  0.3908910400000000,  0.7817821000000000,  0.5485175500000000 ]
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- symbol: B  # 71
  coordinates: [  0.8134903200000000,  0.9067451600000001,  0.0279991000000000 ]
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- symbol: B  # 72
  coordinates: [  0.0932548400000000,  0.1865096800000000,  0.0279991000000000 ]
  mass: 10.811000
- symbol: Rb # 73
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 85.467800
- symbol: Rb # 74
  coordinates: [  0.1666666700000000,  0.3333333300000000,  0.3333333300000000 ]
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- symbol: Rb # 75
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.6666666700000000 ]
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- symbol: Rb # 76
  coordinates: [  0.3333333300000000,  0.1666666700000000,  0.6666666700000000 ]
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- symbol: Rb # 77
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 85.467800
- symbol: Rb # 78
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 79
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 80
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 81
  coordinates: [  0.1666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 85.467800
- symbol: I  # 82
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 126.904470
- symbol: I  # 83
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 126.904470
- symbol: I  # 84
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 126.904470
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

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