Materials id 559642 / CaZrAl9BO18 / P6_3/m (176)

Phonon band structure

../../_images/mp-559642-band.png

Phonon DOS

../../_images/mp-559642-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559642-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7258586900000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.3629293499999999,     7.5568153000000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.4886201799999998 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Zr # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
  mass: 91.224000
- symbol: Zr # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Al # 5
  coordinates: [  0.3434803000000000,  0.3609451900000000,  0.5781353800000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.3609451900000000,  0.0174649000000000,  0.0781353800000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.3322013400000000,  0.3371990400000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.0174649000000000,  0.6565197000000000,  0.9218646200000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.6565197000000000,  0.6390548100000000,  0.4218646200000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.6565197000000000,  0.6390548100000000,  0.0781353800000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.3434803000000000,  0.3609451900000000,  0.9218646200000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.6390548100000000,  0.9825351000000000,  0.9218646200000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.9825351000000000,  0.3434803000000000,  0.0781353800000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.0174649000000000,  0.6565197000000000,  0.5781353800000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.0049976900000000,  0.6677986600000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.3609451900000000,  0.0174649000000000,  0.4218646200000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.6677986600000000,  0.6628009600000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.6628009600000000,  0.9950023099999999,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.9825351000000000,  0.3434803000000000,  0.4218646200000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.6390548100000000,  0.9825351000000000,  0.5781353800000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.9950023099999999,  0.3322013400000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.3371990400000000,  0.0049976900000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: B  # 23
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.2194953000000000,  0.8889417800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2986526600000000,  0.1918008600000000,  0.4177238700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8812237200000000,  0.4045052800000000,  0.5923548700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1187762800000000,  0.5954947200000000,  0.4076451300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8889417800000000,  0.6694464800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8931481999999999,  0.7013473400000000,  0.4177238700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5954947200000000,  0.4767184300000000,  0.9076451300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1918008600000000,  0.8931481999999999,  0.9177238700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1918008600000000,  0.8931481999999999,  0.5822761300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6005539100000000,  0.4475040600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4767184300000000,  0.8812237200000000,  0.4076451300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5232815700000000,  0.1187762800000000,  0.9076451300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3305535200000000,  0.2194953000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8081991400000000,  0.1068518000000000,  0.4177238700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1068518000000000,  0.2986526600000000,  0.9177238700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7805047000000001,  0.1110582200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8081991400000000,  0.1068518000000000,  0.0822761300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5232815700000000,  0.1187762800000000,  0.5923548700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4767184300000000,  0.8812237200000000,  0.0923548700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2986526600000000,  0.1918008600000000,  0.0822761300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3994460900000000,  0.5524959400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4475040600000000,  0.8469501500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5524959400000000,  0.1530498500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8469501500000000,  0.3994460900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8931481999999999,  0.7013473400000000,  0.0822761300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8812237200000000,  0.4045052800000000,  0.9076451300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7013473400000000,  0.8081991400000000,  0.9177238700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1530498500000000,  0.6005539100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4045052800000000,  0.5232815700000000,  0.4076451300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5954947200000000,  0.4767184300000000,  0.5923548700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6694464800000000,  0.7805047000000001,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1187762800000000,  0.5954947200000000,  0.0923548700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1110582200000000,  0.3305535200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4045052800000000,  0.5232815700000000,  0.0923548700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7013473400000000,  0.8081991400000000,  0.5822761300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1068518000000000,  0.2986526600000000,  0.5822761300000000 ]
  mass: 15.999400
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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