Materials id 33318 / Ca11Al14O32 / C2 (5)

Phonon band structure

../../_images/mp-33318-band.png

Phonon DOS

../../_images/mp-33318-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-33318-tprops.png

POSCAR.yaml

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

lattice:
- [    16.9496794299999998,     0.0000000000000000,     0.0000795300000000 ] # a
- [     0.0000000000000000,    11.9747187299999993,     0.0000000000000000 ] # b
- [    -8.3972123300000003,     0.0000000000000000,     8.4914828799999995 ] # c
points:
- symbol: Al # 1
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  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.2325410900000000,  0.2333539400000000,  0.7152350000000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.3747424200000000,  0.2489724900000000,  0.6226364700000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.0000000000000000,  0.3788418100000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.4832595600000000,  0.4834824400000000,  0.2160453500000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.0167404400000000,  0.9834824400000000,  0.7839546500000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.7674589100000000,  0.2333539400000000,  0.2847650000000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.2511498200000000,  0.4995578400000000,  0.1271945900000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.0179174200000000,  0.5166174200000000,  0.7487132700000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.6252575800000000,  0.2489724900000000,  0.3773635300000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.7260340300000000,  0.7669874800000001,  0.2397368700000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.9820825800000000,  0.5166174200000000,  0.2512867300000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.2488501800000000,  0.9995578400000000,  0.8728054100000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.2739659700000000,  0.7669874800000001,  0.7602631300000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.5000000000000000,  0.6257169600000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.7325410900000000,  0.7333539400000000,  0.7152350000000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.8747424200000000,  0.7489724900000000,  0.6226364700000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.5000000000000000,  0.8788418099999999,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.9832595600000000,  0.9834824400000000,  0.2160453500000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.5167404400000000,  0.4834824400000000,  0.7839546500000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.2674589100000000,  0.7333539400000000,  0.2847650000000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.7511498200000000,  0.9995578400000000,  0.1271945900000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.5179174200000000,  0.0166174200000000,  0.7487132700000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.1252575800000000,  0.7489724900000000,  0.3773635300000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.2260340300000000,  0.2669874800000000,  0.2397368700000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.4820825800000000,  0.0166174200000000,  0.2512867300000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.7488501800000000,  0.4995578400000000,  0.8728054100000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.7739659700000000,  0.2669874800000000,  0.7602631300000000 ]
  mass: 26.981539
- symbol: Ca # 29
  coordinates: [  0.1133786900000000,  0.2533725500000000,  0.3649296300000000 ]
  mass: 40.078000
- symbol: Ca # 30
  coordinates: [  0.7517386700000001,  0.5010811300000000,  0.1348651300000000 ]
  mass: 40.078000
- symbol: Ca # 31
  coordinates: [  0.2482613300000000,  0.5010811300000000,  0.8651348700000000 ]
  mass: 40.078000
- symbol: Ca # 32
  coordinates: [  0.1338827900000000,  0.7453426399999999,  0.8798583300000000 ]
  mass: 40.078000
- symbol: Ca # 33
  coordinates: [  0.0000000000000000,  0.1184311600000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 34
  coordinates: [  0.3866213100000000,  0.7533725500000000,  0.6350703700000000 ]
  mass: 40.078000
- symbol: Ca # 35
  coordinates: [  0.2498703900000000,  0.9994406100000000,  0.6133464600000000 ]
  mass: 40.078000
- symbol: Ca # 36
  coordinates: [  0.5000000000000000,  0.3647166700000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 37
  coordinates: [  0.7501296100000000,  0.9994406100000000,  0.3866535400000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.5000000000000000,  0.8891182500000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.3661172100000000,  0.2453426400000000,  0.1201416700000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.6133786900000000,  0.7533725500000000,  0.3649296300000000 ]
  mass: 40.078000
- symbol: Ca # 41
  coordinates: [  0.2517386700000000,  0.0010811300000000,  0.1348651300000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.7482613299999999,  0.0010811300000000,  0.8651348700000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.6338827900000000,  0.2453426400000000,  0.8798583300000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.5000000000000000,  0.6184311600000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.8866213100000000,  0.2533725500000000,  0.6350703700000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.7498703900000000,  0.4994406100000000,  0.6133464600000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.0000000000000000,  0.8647166700000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.2501296100000000,  0.4994406100000000,  0.3866535400000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.0000000000000000,  0.3891182500000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.8661172100000000,  0.7453426399999999,  0.1201416700000000 ]
  mass: 40.078000
- symbol: O  # 51
  coordinates: [  0.2849393600000000,  0.3034253300000000,  0.4308721400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0940346100000000,  0.2179875300000000,  0.1562039400000000 ]
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- symbol: O  # 53
  coordinates: [  0.9356958700000000,  0.4480476400000000,  0.3263264300000000 ]
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- symbol: O  # 54
  coordinates: [  0.1002507800000000,  0.2863165000000000,  0.5440135200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9692494699999999,  0.6509721700000000,  0.6736486400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0643041300000000,  0.4480476400000000,  0.6736735700000001 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4432312500000000,  0.5340153100000000,  0.0419811600000000 ]
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- symbol: O  # 58
  coordinates: [  0.6476959900000000,  0.4416403800000000,  0.8596140300000000 ]
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- symbol: O  # 59
  coordinates: [  0.2198968900000000,  0.6850766900000000,  0.8101354600000000 ]
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- symbol: O  # 60
  coordinates: [  0.0567687500000000,  0.0340153100000000,  0.9580188400000000 ]
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- symbol: O  # 61
  coordinates: [  0.8997492200000000,  0.2863165000000000,  0.4559864800000000 ]
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- symbol: O  # 62
  coordinates: [  0.2819215700000000,  0.1934543800000000,  0.6295795900000000 ]
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- symbol: O  # 63
  coordinates: [  0.6798517200000000,  0.3134560000000000,  0.1146237100000000 ]
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- symbol: O  # 64
  coordinates: [  0.3523040100000000,  0.4416403800000000,  0.1403859700000000 ]
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  coordinates: [  0.4563431100000000,  0.3548682300000000,  0.7638392800000000 ]
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  coordinates: [  0.3089897100000000,  0.5999335900000000,  0.2742233200000000 ]
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  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
- 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
- 113
- 114

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