Materials id 556178 / BaAl2(GeO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-556178-band.png

Phonon DOS

../../_images/mp-556178-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556178-tprops.png

POSCAR.yaml

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

lattice:
- [    13.6603810400000008,     0.0000000000000000,    -0.0158268500000000 ] # a
- [     0.0000000000000000,    13.4154424599999995,     0.0000000000000000 ] # b
- [    -1.6851588000000000,     0.0000000000000000,     8.6722400000000004 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.3152542100000000,  0.2502558300000000,  0.7902253000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.1847457900000000,  0.2497441700000000,  0.2097747000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.8152542100000000,  0.2497441700000000,  0.2902253000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.6847457900000000,  0.2502558300000000,  0.7097747000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.8152542100000000,  0.7502558300000000,  0.7902253000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.6847457900000000,  0.7497441700000000,  0.2097747000000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.3152542100000000,  0.7497441700000000,  0.2902253000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.1847457900000000,  0.7502558300000000,  0.7097747000000000 ]
  mass: 137.327000
- symbol: Al # 9
  coordinates: [  0.1363793300000000,  0.5699160200000000,  0.3908472400000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.3636206700000000,  0.0699160200000000,  0.1091527600000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.9231853200000000,  0.1307236200000000,  0.9753244800000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.4231853200000000,  0.3692763800000000,  0.4753244800000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.1363793300000000,  0.4300839800000000,  0.8908472400000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.3636206700000000,  0.9300839800000000,  0.6091527600000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.0768146800000000,  0.1307236200000000,  0.5246755200000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.5768146800000000,  0.3692763800000000,  0.0246755200000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.6363793300000000,  0.0699160200000000,  0.3908472400000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.8636206700000000,  0.5699160200000000,  0.1091527600000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.4231853200000000,  0.6307236200000000,  0.9753244800000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.9231853200000000,  0.8692763800000000,  0.4753244800000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.6363793300000000,  0.9300839800000000,  0.8908472400000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.8636206700000000,  0.4300839800000000,  0.6091527600000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.5768146800000000,  0.6307236200000000,  0.5246755200000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.0768146800000000,  0.8692763800000000,  0.0246755200000000 ]
  mass: 26.981539
- symbol: Ge # 25
  coordinates: [  0.5769109500000000,  0.1326387900000000,  0.0216035300000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.0769109500000000,  0.3673612100000000,  0.5216035300000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.3610095100000000,  0.5698085300000000,  0.6056011400000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.1389904900000000,  0.0698085300000000,  0.8943988600000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.9230890500000000,  0.3673612100000000,  0.9783964700000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.1389904900000000,  0.9301914700000000,  0.3943988600000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.4230890500000000,  0.1326387900000000,  0.4783964700000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.3610095100000000,  0.4301914700000000,  0.1056011400000000 ]
  mass: 72.640000
- symbol: Ge # 33
  coordinates: [  0.0769109500000000,  0.6326387900000000,  0.0216035300000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.5769109500000000,  0.8673612100000000,  0.5216035300000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.8610095100000000,  0.0698085300000000,  0.6056011400000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.6389904900000000,  0.5698085300000000,  0.8943988600000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.4230890500000000,  0.8673612100000000,  0.9783964700000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.6389904900000000,  0.4301914700000000,  0.3943988600000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.9230890500000000,  0.6326387900000000,  0.4783964700000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.8610095100000000,  0.9301914700000000,  0.1056011400000000 ]
  mass: 72.640000
- symbol: O  # 41
  coordinates: [  0.2487705400000000,  0.3811960900000000,  0.9984632800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2487705400000000,  0.6188039100000000,  0.4984632800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1054225400000000,  0.2486732100000000,  0.4577292200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1433216500000000,  0.3797312600000000,  0.7102270899999999 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1433216500000000,  0.6202687400000000,  0.2102270900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3571525100000000,  0.6206659900000000,  0.7858081200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1267996700000000,  0.9411881300000000,  0.8908392600000000 ]
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- symbol: O  # 48
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- symbol: O  # 49
  coordinates: [  0.9477590400000000,  0.3733415000000000,  0.5073157500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3571525100000000,  0.3793340100000000,  0.2858081200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1267996700000000,  0.0588118700000000,  0.3908392600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3732003300000000,  0.5588118700000000,  0.1091607400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2512294600000000,  0.8811960900000000,  0.5015367200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3775976800000000,  0.9407987400000000,  0.1128117900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0529583500000000,  0.1245546000000000,  0.9933053700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1428474900000000,  0.8793340100000000,  0.2141918800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3566783500000000,  0.1202687400000000,  0.2897729100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5522409600000000,  0.1266585000000000,  0.4926842500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0522409600000000,  0.3733415000000000,  0.9926842500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8945774600000000,  0.2486732100000000,  0.0422707800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1224023200000000,  0.4407987400000000,  0.3871882100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1224023200000000,  0.5592012600000000,  0.8871882100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1428474900000000,  0.1206659900000000,  0.7141918800000000 ]
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- symbol: O  # 64
  coordinates: [  0.4477590400000000,  0.1266585000000000,  0.0073157500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.3945774600000000,  0.2513267900000000,  0.5422707800000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.9470416500000000,  0.1245546000000000,  0.5066946300000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3732003300000000,  0.4411881300000000,  0.6091607400000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2512294600000000,  0.1188039100000000,  0.0015367200000000 ]
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- symbol: O  # 69
  coordinates: [  0.4470416500000000,  0.3754454000000000,  0.0066946300000000 ]
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- symbol: O  # 70
  coordinates: [  0.3775976800000000,  0.0592012600000000,  0.6128117900000000 ]
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- symbol: O  # 71
  coordinates: [  0.6054225400000000,  0.2513267900000000,  0.9577292200000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.5529583500000000,  0.3754454000000000,  0.4933053700000000 ]
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- symbol: O  # 73
  coordinates: [  0.7487705400000000,  0.8811960900000000,  0.9984632800000000 ]
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- symbol: O  # 74
  coordinates: [  0.7487705400000000,  0.1188039100000000,  0.4984632800000000 ]
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- symbol: O  # 75
  coordinates: [  0.6054225400000000,  0.7486732100000000,  0.4577292200000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.6433216500000000,  0.8797312600000000,  0.7102270899999999 ]
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- symbol: O  # 77
  coordinates: [  0.6433216500000000,  0.1202687400000000,  0.2102270900000000 ]
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- symbol: O  # 78
  coordinates: [  0.8571525100000000,  0.1206659900000000,  0.7858081200000000 ]
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- symbol: O  # 79
  coordinates: [  0.6267996700000000,  0.4411881300000000,  0.8908392600000000 ]
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- symbol: O  # 80
  coordinates: [  0.8566783500000000,  0.3797312600000000,  0.7897729100000001 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.4477590400000000,  0.8733415000000000,  0.5073157500000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.8571525100000000,  0.8793340100000000,  0.2858081200000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.6267996700000000,  0.5588118700000000,  0.3908392600000000 ]
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  coordinates: [  0.8732003300000000,  0.0588118700000000,  0.1091607400000000 ]
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- symbol: O  # 85
  coordinates: [  0.7512294600000000,  0.3811960900000000,  0.5015367200000000 ]
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- symbol: O  # 86
  coordinates: [  0.8775976800000000,  0.4407987400000000,  0.1128117900000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.5529583500000000,  0.6245546000000000,  0.9933053700000000 ]
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- symbol: O  # 88
  coordinates: [  0.6428474900000000,  0.3793340100000000,  0.2141918800000000 ]
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- symbol: O  # 89
  coordinates: [  0.8566783500000000,  0.6202687400000000,  0.2897729100000000 ]
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- symbol: O  # 90
  coordinates: [  0.0522409600000000,  0.6266585000000000,  0.4926842500000000 ]
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- symbol: O  # 91
  coordinates: [  0.5522409600000000,  0.8733415000000000,  0.9926842500000000 ]
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- symbol: O  # 92
  coordinates: [  0.3945774600000000,  0.7486732100000000,  0.0422707800000000 ]
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- symbol: O  # 93
  coordinates: [  0.6224023200000000,  0.9407987400000000,  0.3871882100000000 ]
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- symbol: O  # 94
  coordinates: [  0.6224023200000000,  0.0592012600000000,  0.8871882100000000 ]
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- symbol: O  # 95
  coordinates: [  0.6428474900000000,  0.6206659900000000,  0.7141918800000000 ]
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- symbol: O  # 96
  coordinates: [  0.9477590400000000,  0.6266585000000000,  0.0073157500000000 ]
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- symbol: O  # 97
  coordinates: [  0.8945774600000000,  0.7513267900000000,  0.5422707800000000 ]
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- symbol: O  # 98
  coordinates: [  0.4470416500000000,  0.6245546000000000,  0.5066946300000000 ]
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- symbol: O  # 99
  coordinates: [  0.8732003300000000,  0.9411881300000000,  0.6091607400000000 ]
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- symbol: O  # 100
  coordinates: [  0.7512294600000000,  0.6188039100000000,  0.0015367200000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.9470416500000000,  0.8754454000000000,  0.0066946300000000 ]
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- symbol: O  # 102
  coordinates: [  0.8775976800000000,  0.5592012600000000,  0.6128117900000000 ]
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- symbol: O  # 103
  coordinates: [  0.1054225400000000,  0.7513267900000000,  0.9577292200000000 ]
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- symbol: O  # 104
  coordinates: [  0.0529583500000000,  0.8754454000000000,  0.4933053700000000 ]
  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

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