Materials id 7337 / NdAl3(BO3)4 / R32 (155)

Phonon band structure

../../_images/mp-7337-band.png

Phonon DOS

../../_images/mp-7337-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-7337-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3568210500000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.6784105299999998,     8.1032447300000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.2813815499999999 ] # c
points:
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  mass: 10.811000
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  coordinates: [  0.0000000000000000,  0.4416152600000000,  0.5000000000000000 ]
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- symbol: B  # 3
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- symbol: B  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.1082819300000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.6666666700000000,  0.7749485900000000,  0.8333333300000000 ]
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- symbol: B  # 7
  coordinates: [  0.2250514100000000,  0.8917180700000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
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- symbol: B  # 9
  coordinates: [  0.7749485900000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.3333333300000000,  0.1082819300000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8917180700000000,  0.2250514100000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: O  # 13
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  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7004655900000000,  0.5530235200000000,  0.5254363700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8525579400000000,  0.2995344100000000,  0.5254363700000000 ]
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  coordinates: [  0.4469764800000000,  0.1474420600000000,  0.5254363700000000 ]
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- symbol: O  # 17
  coordinates: [  0.1488924300000000,  0.1488924300000000,  0.5000000000000000 ]
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  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9662010800000000,  0.1858912700000000,  0.8078969700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3671322500000000,  0.8863568600000000,  0.8587697000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5192246000000000,  0.6328677500000000,  0.8587697000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1136431400000000,  0.4807754000000000,  0.8587697000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8155591000000000,  0.4822257600000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6666666700000000,  0.1844409000000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5177742400000001,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0761411500000000,  0.7428078100000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6666666700000000,  0.9238588500000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2571921900000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2196901900000000,  0.0337989200000000,  0.8078969700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8141087299999999,  0.7803098100000000,  0.8078969700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6328677500000000,  0.5192246000000000,  0.1412303000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0337989200000000,  0.2196901900000000,  0.1921030300000000 ]
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- symbol: O  # 39
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  mass: 15.999400
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  coordinates: [  0.7803098100000000,  0.8141087299999999,  0.1921030300000000 ]
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- symbol: O  # 41
  coordinates: [  0.4822257600000000,  0.8155591000000000,  0.1666666700000000 ]
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- symbol: O  # 42
  coordinates: [  0.3333333300000000,  0.5177742400000001,  0.1666666700000000 ]
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- symbol: O  # 43
  coordinates: [  0.1844409000000000,  0.6666666700000000,  0.1666666700000000 ]
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- symbol: O  # 47
  coordinates: [  0.8863568600000000,  0.3671322500000000,  0.1412303000000000 ]
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- symbol: O  # 48
  coordinates: [  0.4807754000000000,  0.1136431400000000,  0.1412303000000000 ]
  mass: 15.999400
- symbol: Al # 49
  coordinates: [  0.2228999200000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.3333333300000000,  0.2228999200000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.1104334100000000,  0.7771000800000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.8895665900000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.0000000000000000,  0.5562332500000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.7771000800000000,  0.1104334100000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.5562332500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.6666666700000000,  0.8895665900000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.4437667500000000,  0.4437667500000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Nd # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 144.242000
- symbol: Nd # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 144.242000
- symbol: Nd # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 144.242000
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.

license