Materials id 530748 / MgAl2O4 / Cm (8)

Phonon band structure

../../_images/mp-530748-band.png

Phonon DOS

../../_images/mp-530748-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530748-tprops.png

POSCAR.yaml

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

lattice:
- [     9.9180662700000006,     0.0000000000000000,    -0.0037142700000000 ] # a
- [     0.0000000000000000,     5.7147173300000000,     0.0000000000000000 ] # b
- [    -3.3448893900000001,     0.0000000000000000,    18.7573214800000017 ] # c
points:
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  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.3772250300000000,  0.7563353000000000,  0.8748421000000000 ]
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- symbol: Al # 3
  coordinates: [  0.3772250300000000,  0.2436647000000000,  0.8748421000000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.3725986200000000,  0.5000000000000000,  0.6249270000000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.1239793700000000,  0.2509342500000000,  0.6246935600000000 ]
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- symbol: Al # 6
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- symbol: Al # 7
  coordinates: [  0.1239793700000000,  0.7490657500000000,  0.6246935600000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.3731638400000000,  0.2452639600000000,  0.3749210700000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.5948399700000000,  0.5000000000000000,  0.7857615400000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.4983317300000000,  0.5000000000000000,  0.5025883500000000 ]
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- symbol: Al # 11
  coordinates: [  0.3731638400000000,  0.7547360400000001,  0.3749210700000000 ]
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- symbol: Al # 12
  coordinates: [  0.8742796100000000,  0.5000000000000000,  0.1254574500000000 ]
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- symbol: Al # 13
  coordinates: [  0.1280773500000000,  0.7541218700000000,  0.1258555600000000 ]
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- symbol: Al # 14
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- symbol: Al # 15
  coordinates: [  0.1280773500000000,  0.2458781300000000,  0.1258555600000000 ]
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- symbol: Al # 16
  coordinates: [  0.8452007499999999,  0.0000000000000000,  0.0325819100000000 ]
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- symbol: Al # 17
  coordinates: [  0.1207675900000000,  0.5000000000000000,  0.8748058700000000 ]
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- symbol: Al # 18
  coordinates: [  0.8772250300000000,  0.2563353000000000,  0.8748421000000000 ]
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- symbol: Al # 19
  coordinates: [  0.8772250300000000,  0.7436647000000000,  0.8748421000000000 ]
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- symbol: Al # 20
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- symbol: Al # 21
  coordinates: [  0.6239793700000000,  0.7509342500000000,  0.6246935600000000 ]
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- symbol: Al # 22
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- symbol: Al # 23
  coordinates: [  0.6239793700000000,  0.2490657500000000,  0.6246935600000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.8731638400000000,  0.7452639599999999,  0.3749210700000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.0948399700000000,  0.0000000000000000,  0.7857615400000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.9983317300000000,  0.0000000000000000,  0.5025883500000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.8731638400000000,  0.2547360400000000,  0.3749210700000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.3742796100000000,  0.0000000000000000,  0.1254574500000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.6280773500000000,  0.2541218700000000,  0.1258555600000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.7526579500000000,  0.5000000000000000,  0.2515928700000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.6280773500000000,  0.7458781300000000,  0.1258555600000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.3452007500000000,  0.5000000000000000,  0.0325819100000000 ]
  mass: 26.981539
- symbol: Mg # 33
  coordinates: [  0.6562673900000000,  0.5000000000000000,  0.9665639700000001 ]
  mass: 24.305000
- symbol: Mg # 34
  coordinates: [  0.4039936700000000,  0.0000000000000000,  0.7141469000000000 ]
  mass: 24.305000
- symbol: Mg # 35
  coordinates: [  0.2481940500000000,  0.5000000000000000,  0.7471229300000000 ]
  mass: 24.305000
- symbol: Mg # 36
  coordinates: [  0.1268700500000000,  0.0000000000000000,  0.3758052400000000 ]
  mass: 24.305000
- symbol: Mg # 37
  coordinates: [  0.9077252400000000,  0.0000000000000000,  0.2233102600000000 ]
  mass: 24.305000
- symbol: Mg # 38
  coordinates: [  0.3441091300000000,  0.0000000000000000,  0.5333968500000000 ]
  mass: 24.305000
- symbol: Mg # 39
  coordinates: [  0.5006173100000000,  0.0000000000000000,  0.9986532600000000 ]
  mass: 24.305000
- symbol: Mg # 40
  coordinates: [  0.0975151400000000,  0.5000000000000000,  0.2789005100000000 ]
  mass: 24.305000
- symbol: Mg # 41
  coordinates: [  0.1562673900000000,  0.0000000000000000,  0.9665639700000001 ]
  mass: 24.305000
- symbol: Mg # 42
  coordinates: [  0.9039936700000000,  0.5000000000000000,  0.7141469000000000 ]
  mass: 24.305000
- symbol: Mg # 43
  coordinates: [  0.7481940500000001,  0.0000000000000000,  0.7471229300000000 ]
  mass: 24.305000
- symbol: Mg # 44
  coordinates: [  0.6268700500000000,  0.5000000000000000,  0.3758052400000000 ]
  mass: 24.305000
- symbol: Mg # 45
  coordinates: [  0.4077252400000000,  0.5000000000000000,  0.2233102600000000 ]
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- symbol: Mg # 46
  coordinates: [  0.8441091300000000,  0.5000000000000000,  0.5333968500000000 ]
  mass: 24.305000
- symbol: Mg # 47
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- symbol: Mg # 48
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- symbol: O  # 49
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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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112

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