Materials id 530146 / MgAl2O4 / P3m1 (156)

Phonon band structure

../../_images/mp-530146-band.png

Phonon DOS

../../_images/mp-530146-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530146-tprops.png

POSCAR.yaml

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

lattice:
- [     5.7280462700000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.8640231200000001,     4.9606335699999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    28.1022461600000000 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.8288738200000000,  0.6577476400000000,  0.9165168200000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.8288738200000000,  0.1711261800000000,  0.9165168200000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.1640196100000000,  0.3280392100000000,  0.7494015100000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.3422523600000000,  0.1711261800000000,  0.9165168200000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.1640196100000000,  0.8359803900000000,  0.7494015100000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8563971100000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6668754300000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.4999841000000000,  0.9999682000000000,  0.5837462900000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.6719607900000000,  0.8359803900000000,  0.7494015100000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.4999841000000000,  0.5000159000000000,  0.5837462900000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5004819500000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.8332089499999999,  0.6664178900000000,  0.4170342200000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.0000318000000000,  0.5000159000000000,  0.5837462900000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.8332089499999999,  0.1667910500000000,  0.4170342200000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.6672813600000000,  0.8336406700000000,  0.2504079200000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3338397300000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.1663593300000000,  0.3327186400000000,  0.2504079200000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.3335821100000000,  0.1667910500000000,  0.4170342200000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.1663593300000000,  0.8336406700000000,  0.2504079200000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.0049843900000000,  0.5024921900000000,  0.0837827500000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1676932000000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.4975078100000000,  0.9950156100000001,  0.0837827500000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.4975078100000000,  0.5024921900000000,  0.0837827500000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0214298200000000 ]
  mass: 26.981539
- symbol: Mg # 25
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9770455700000000 ]
  mass: 24.305000
- symbol: Mg # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9991338400000001 ]
  mass: 24.305000
- symbol: Mg # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8096864900000000 ]
  mass: 24.305000
- symbol: Mg # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8312684600000000 ]
  mass: 24.305000
- symbol: Mg # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6450359900000000 ]
  mass: 24.305000
- symbol: Mg # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4796731700000000 ]
  mass: 24.305000
- symbol: Mg # 31
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6894805300000000 ]
  mass: 24.305000
- symbol: Mg # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3129474900000000 ]
  mass: 24.305000
- symbol: Mg # 33
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5212484600000000 ]
  mass: 24.305000
- symbol: Mg # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1459742600000000 ]
  mass: 24.305000
- symbol: Mg # 35
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3545723000000000 ]
  mass: 24.305000
- symbol: Mg # 36
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1870339700000000 ]
  mass: 24.305000
- symbol: O  # 37
  coordinates: [  0.5139397600000000,  0.4860602400000000,  0.9532989500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8798451100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5139397600000000,  0.0278795200000000,  0.9532989500000000 ]
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- symbol: O  # 40
  coordinates: [  0.9721204800000000,  0.4860602400000000,  0.9532989500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8461273100000000,  0.1538726900000000,  0.7851681200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6803895800000000,  0.8401947900000000,  0.8791998700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9558529300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1598052100000000,  0.3196104200000000,  0.8791998700000000 ]
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- symbol: O  # 51
  coordinates: [  0.4791709300000000,  0.9583418600000000,  0.7108277100000000 ]
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- symbol: O  # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7914091500000000 ]
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- symbol: O  # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5484500600000000 ]
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- symbol: O  # 54
  coordinates: [  0.1848974800000000,  0.3697949700000000,  0.6224420300000000 ]
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  coordinates: [  0.4791709300000000,  0.5208290700000000,  0.7108277100000000 ]
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- symbol: O  # 56
  coordinates: [  0.6302050300000001,  0.8151025200000001,  0.6224420300000000 ]
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- symbol: O  # 57
  coordinates: [  0.5179655000000000,  0.4820345000000000,  0.4560119000000000 ]
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- symbol: O  # 58
  coordinates: [  0.3699666000000000,  0.1849832900000000,  0.5439543300000000 ]
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- symbol: O  # 59
  coordinates: [  0.8150167100000000,  0.6300334000000000,  0.5439543300000000 ]
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- symbol: O  # 60
  coordinates: [  0.5179655000000000,  0.0359310000000000,  0.4560119000000000 ]
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- symbol: O  # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6188942200000001 ]
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  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3818749100000000 ]
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  coordinates: [  0.8150167100000000,  0.1849832900000000,  0.5439543300000000 ]
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  coordinates: [  0.8513702800000000,  0.1486297200000000,  0.2893859800000000 ]
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  coordinates: [  0.6285100400000000,  0.8142550100000000,  0.1234819000000000 ]
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- symbol: O  # 81
  coordinates: [  0.3394764300000000,  0.1697382100000000,  0.0457819600000000 ]
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- symbol: O  # 82
  coordinates: [  0.8302617900000000,  0.6605235699999999,  0.0457819600000000 ]
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- symbol: O  # 83
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1161257900000000 ]
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- symbol: O  # 84
  coordinates: [  0.8302617900000000,  0.1697382100000000,  0.0457819600000000 ]
  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
- 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