Materials id 14399 / LiAlSiO4 / P6_222 (180)

Phonon band structure

../../_images/mp-14399-band.png

Phonon DOS

../../_images/mp-14399-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14399-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5161606200000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.2580803200000004,     9.1072622600000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3188993100000008 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6605049100000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9938382400000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3271715700000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0061617600000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3394950900000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6728284300000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3333333300000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6666666700000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8333333300000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1666666700000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: O  # 13
  coordinates: [  0.3984817800000000,  0.0947055900000000,  0.5945939900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3037762100000000,  0.9052944100000000,  0.4054060100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0947055900000000,  0.3984817800000000,  0.0720726800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9052944100000000,  0.6015182200000000,  0.0720726800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6962237900000000,  0.0947055900000000,  0.4054060100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0947055900000000,  0.6962237900000000,  0.2612606600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3037762100000000,  0.3984817800000000,  0.9279273200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6015182200000000,  0.6962237900000000,  0.7387393400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6015182200000000,  0.9052944100000000,  0.5945939900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3984817800000000,  0.3037762100000000,  0.7387393400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9052944100000000,  0.3037762100000000,  0.2612606600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6962237900000000,  0.6015182200000000,  0.9279273200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8928031000000000,  0.2938336900000000,  0.7360369900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2938336900000000,  0.4010306000000000,  0.4027036600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5989694000000000,  0.8928031000000000,  0.0693703300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4010306000000000,  0.1071969000000000,  0.0693703300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7061663100000000,  0.5989694000000000,  0.4027036600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5989694000000000,  0.7061663100000000,  0.2639630100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2938336900000000,  0.8928031000000000,  0.9306296700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1071969000000000,  0.7061663100000000,  0.7360369900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1071969000000000,  0.4010306000000000,  0.5972963400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8928031000000000,  0.5989694000000000,  0.5972963400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4010306000000000,  0.2938336900000000,  0.2639630100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7061663100000000,  0.1071969000000000,  0.9306296700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4097804200000000,  0.8006159000000000,  0.7500664000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8006159000000000,  0.3908354900000000,  0.4167330600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6091645100000000,  0.4097804200000000,  0.0833997300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3908354900000000,  0.5902195800000000,  0.0833997300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1993841000000000,  0.6091645100000000,  0.4167330600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6091645100000000,  0.1993841000000000,  0.2499336000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8006159000000000,  0.4097804200000000,  0.9166002700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5902195800000000,  0.1993841000000000,  0.7500664000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5902195800000000,  0.3908354900000000,  0.5832669400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4097804200000000,  0.6091645100000000,  0.5832669400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3908354900000000,  0.8006159000000000,  0.2499336000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1993841000000000,  0.5902195800000000,  0.9166002700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8029170100000000,  0.8881644600000000,  0.4254385900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1118355400000000,  0.9147525300000000,  0.0921052600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8881644600000000,  0.0852474700000000,  0.0921052600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1970829900000000,  0.1118355400000000,  0.4254385900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1118355400000000,  0.1970829900000000,  0.2412280700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8029170100000000,  0.9147525300000000,  0.9078947400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0852474700000000,  0.1970829900000000,  0.7587719300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0852474700000000,  0.8881644600000000,  0.5745614100000001 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9147525300000000,  0.1118355400000000,  0.5745614100000001 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8881644600000000,  0.8029170100000000,  0.2412280700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1970829900000000,  0.0852474700000000,  0.9078947400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9147525300000000,  0.8029170100000000,  0.7587719300000000 ]
  mass: 15.999400
- symbol: Al # 61
  coordinates: [  0.2503074600000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.0000000000000000,  0.7496925400000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.2503074600000000,  0.2503074600000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.7496925400000000,  0.7496925400000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 65
  coordinates: [  0.0000000000000000,  0.2503074600000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.2516489800000000,  0.5032979600000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.7483510200000000,  0.4967020400000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.4967020400000000,  0.7483510200000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 69
  coordinates: [  0.2516489800000000,  0.7483510200000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 70
  coordinates: [  0.7483510200000000,  0.2516489800000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 71
  coordinates: [  0.5032979600000000,  0.2516489800000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.7496925400000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Si # 73
  coordinates: [  0.2476703000000000,  0.4953406300000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.7523297000000000,  0.2476703000000000,  0.3333333300000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.2476703000000000,  0.7523297000000000,  0.3333333300000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.5046593700000001,  0.7523297000000000,  0.6666666700000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.7523297000000000,  0.5046593700000001,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.7521710100000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.0000000000000000,  0.2478289900000000,  0.6666666700000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.7521710100000000,  0.7521710100000000,  0.3333333300000000 ]
  mass: 28.085500
- symbol: Si # 81
  coordinates: [  0.2478289900000000,  0.2478289900000000,  0.3333333300000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.0000000000000000,  0.7521710100000000,  0.6666666700000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.2478289900000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.4953406300000000,  0.2476703000000000,  0.6666666700000000 ]
  mass: 28.085500
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