Materials id 13516 / TmAl3(BO3)4 / R32 (155)

Phonon band structure

../../_images/mp-13516-band.png

Phonon DOS

../../_images/mp-13516-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13516-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2844073999999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.6422036999999996,     8.0405326699999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.1710890699999998 ] # c
points:
- symbol: B  # 1
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.4440658300000000,  0.4440658300000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.0000000000000000,  0.5559341700000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.2226008300000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1107325000000000,  0.7773991700000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.6666666700000000,  0.8892675000000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8892675000000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.7773991700000000,  0.1107325000000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.3333333300000000,  0.2226008300000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: O  # 13
  coordinates: [  0.0000000000000000,  0.4074979700000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5925020300000000,  0.5925020300000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4074979700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
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  coordinates: [  0.0000000000000000,  0.1490170800000000,  0.5000000000000000 ]
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- symbol: O  # 17
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- symbol: O  # 18
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- symbol: O  # 19
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  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3007284400000000,  0.4519374400000000,  0.4809682800000000 ]
  mass: 15.999400
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  coordinates: [  0.5480625600000000,  0.8487910000000000,  0.4809682800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4519374400000000,  0.3007284400000000,  0.5190317200000000 ]
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  coordinates: [  0.6992715600000000,  0.1512090000000000,  0.5190317200000000 ]
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  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6666666700000000,  0.7408313100000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2591686900000000,  0.9258353600000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0741646400000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6666666700000000,  0.4823504100000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5176495900000000,  0.1843162600000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8156837400000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8178756700000001,  0.0326048900000000,  0.8143016100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9673951100000000,  0.7852707799999999,  0.8143016100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2147292200000000,  0.1821243300000000,  0.8143016100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1186041100000000,  0.6340617800000000,  0.8523650600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3659382200000000,  0.4845423300000000,  0.8523650600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5154576700000000,  0.8813958900000000,  0.8523650600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3333333300000000,  0.0741646400000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9258353600000000,  0.2591686900000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7408313100000000,  0.6666666700000000,  0.1666666700000000 ]
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- symbol: O  # 40
  coordinates: [  0.3333333300000000,  0.8156837400000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1843162600000000,  0.5176495900000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4823504100000000,  0.6666666700000000,  0.1666666700000000 ]
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- symbol: O  # 43
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  coordinates: [  0.6340617800000000,  0.1186041100000000,  0.1476349400000000 ]
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  coordinates: [  0.8813958900000000,  0.5154576700000000,  0.1476349400000000 ]
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- symbol: O  # 46
  coordinates: [  0.7852707799999999,  0.9673951100000000,  0.1856983900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0326048900000000,  0.8178756700000001,  0.1856983900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1821243300000000,  0.2147292200000000,  0.1856983900000000 ]
  mass: 15.999400
- symbol: Al # 49
  coordinates: [  0.6666666700000000,  0.7780478600000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.1113811900000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.2219521400000000,  0.8886188100000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.3333333300000000,  0.1113811900000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.7780478600000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.8886188100000000,  0.2219521400000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.0000000000000000,  0.4447145200000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.4447145200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.5552854800000000,  0.5552854800000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Tm # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 168.934210
- symbol: Tm # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 168.934210
- symbol: Tm # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 168.934210
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

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.

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