Materials id 6535 / NdAl3(BO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-6535-band.png

Phonon DOS

../../_images/mp-6535-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6535-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2503766100000000,     0.0000000000000000,     0.0305312800000000 ] # a
- [     0.0000000000000000,     9.3839097500000008,     0.0000000000000000 ] # b
- [    -2.5624002400000001,     0.0000000000000000,    10.8114380899999993 ] # c
points:
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  mass: 10.811000
- symbol: B  # 2
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- symbol: B  # 4
  coordinates: [  0.7485210700000000,  0.9713368400000000,  0.9948050800000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.6934644000000000,  0.1854419800000000,  0.7220753800000000 ]
  mass: 10.811000
- symbol: B  # 6
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- symbol: B  # 7
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- symbol: B  # 8
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- symbol: B  # 9
  coordinates: [  0.2485210700000000,  0.5286631600000000,  0.4948050800000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.7514789300000000,  0.5286631600000000,  0.0051949200000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.7514789300000000,  0.4713368400000000,  0.5051949200000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.2485210700000000,  0.4713368400000000,  0.9948050800000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.1934644000000000,  0.6854419800000000,  0.7220753800000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.8065356000000000,  0.6854419800000000,  0.7779246200000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.8065356000000000,  0.3145580200000000,  0.2779246200000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.1934644000000000,  0.3145580200000000,  0.2220753800000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.6882276800000000,  0.9580138900000000,  0.2425744400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3117723200000000,  0.9580138900000000,  0.2574255600000000 ]
  mass: 15.999400
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  coordinates: [  0.3117723200000000,  0.0419861100000000,  0.7574255600000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6882276800000000,  0.0419861100000000,  0.7425744399999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5613402600000000,  0.7422173900000000,  0.1369924800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4386597400000000,  0.7422173900000000,  0.3630075200000000 ]
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- symbol: O  # 23
  coordinates: [  0.4386597400000000,  0.2577826100000000,  0.8630075200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5613402600000000,  0.2577826100000000,  0.6369924800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4052549100000000,  0.4017185900000000,  0.0627369500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5947450900000000,  0.4017185900000000,  0.4372630500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5947450900000000,  0.5982814100000000,  0.9372630500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4052549100000000,  0.5982814100000000,  0.5627369500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4047126900000000,  0.1023085900000000,  0.0741629300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5952873100000000,  0.1023085900000000,  0.4258370700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5952873100000000,  0.8976914100000000,  0.9258370700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4047126900000000,  0.8976914100000000,  0.5741629300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7506784000000000,  0.1196132200000000,  0.0035596400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2493216000000000,  0.1196132200000000,  0.4964403600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2493216000000000,  0.8803867800000000,  0.9964403600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7506784000000000,  0.8803867800000000,  0.5035596400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3401936400000000,  0.2362387500000000,  0.2950092400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6598063600000000,  0.2362387500000000,  0.2049907600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6598063600000000,  0.7637612499999999,  0.7049907600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3401936400000000,  0.7637612499999999,  0.7950092400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1882276800000000,  0.4580138900000000,  0.2425744400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8117723200000000,  0.4580138900000000,  0.2574255600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8117723200000000,  0.5419861100000000,  0.7574255600000001 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1882276800000000,  0.5419861100000000,  0.7425744399999999 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0613402600000000,  0.2422173900000000,  0.1369924800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9386597400000000,  0.2422173900000000,  0.3630075200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9386597400000000,  0.7577826100000000,  0.8630075200000000 ]
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- symbol: O  # 48
  coordinates: [  0.0613402600000000,  0.7577826100000000,  0.6369924800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9052549100000000,  0.9017185900000000,  0.0627369500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0947450900000000,  0.9017185900000000,  0.4372630500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0947450900000000,  0.0982814100000000,  0.9372630500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9052549100000000,  0.0982814100000000,  0.5627369500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9047126900000000,  0.6023085900000000,  0.0741629300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0952873100000000,  0.6023085900000000,  0.4258370700000000 ]
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- symbol: O  # 55
  coordinates: [  0.0952873100000000,  0.3976914100000000,  0.9258370700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9047126900000000,  0.3976914100000000,  0.5741629300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2506784000000000,  0.6196132200000000,  0.0035596400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7493216000000000,  0.6196132200000000,  0.4964403600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7493216000000000,  0.3803867800000000,  0.9964403600000000 ]
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- symbol: O  # 60
  coordinates: [  0.2506784000000000,  0.3803867800000000,  0.5035596400000000 ]
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- symbol: O  # 61
  coordinates: [  0.8401936400000000,  0.7362387500000001,  0.2950092400000000 ]
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  coordinates: [  0.1598063600000000,  0.7362387500000001,  0.2049907600000000 ]
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- symbol: O  # 63
  coordinates: [  0.1598063600000000,  0.2637612500000000,  0.7049907600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8401936400000000,  0.2637612500000000,  0.7950092400000000 ]
  mass: 15.999400
- symbol: Al # 65
  coordinates: [  0.5000000000000000,  0.9110017000000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.5000000000000000,  0.0889983000000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.5556474700000000,  0.2499335000000000,  0.0287231500000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.4443525300000000,  0.2499335000000000,  0.4712768500000000 ]
  mass: 26.981539
- symbol: Al # 69
  coordinates: [  0.4443525300000000,  0.7500665000000000,  0.9712768500000000 ]
  mass: 26.981539
- symbol: Al # 70
  coordinates: [  0.5556474700000000,  0.7500665000000000,  0.5287231500000000 ]
  mass: 26.981539
- symbol: Al # 71
  coordinates: [  0.0000000000000000,  0.4110017000000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.0000000000000000,  0.5889983000000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 73
  coordinates: [  0.0556474700000000,  0.7499335000000000,  0.0287231500000000 ]
  mass: 26.981539
- symbol: Al # 74
  coordinates: [  0.9443525300000000,  0.7499335000000000,  0.4712768500000000 ]
  mass: 26.981539
- symbol: Al # 75
  coordinates: [  0.9443525300000000,  0.2500665000000000,  0.9712768500000000 ]
  mass: 26.981539
- symbol: Al # 76
  coordinates: [  0.0556474700000000,  0.2500665000000000,  0.5287231500000000 ]
  mass: 26.981539
- symbol: Nd # 77
  coordinates: [  0.5000000000000000,  0.4620882200000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 78
  coordinates: [  0.5000000000000000,  0.5379117800000000,  0.2500000000000000 ]
  mass: 144.242000
- symbol: Nd # 79
  coordinates: [  0.0000000000000000,  0.9620882200000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 80
  coordinates: [  0.0000000000000000,  0.0379117800000000,  0.2500000000000000 ]
  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
- 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