Materials id 530984 / Al22PbO34 / P2_1/m (11)

Phonon band structure

../../_images/mp-530984-band.png

Phonon DOS

../../_images/mp-530984-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530984-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7150911799999999,     0.0000000000000000,     0.0163667400000000 ] # a
- [     0.0000000000000000,    11.2303919400000005,     0.0000000000000000 ] # b
- [    -3.1781470199999999,     0.0000000000000000,    11.3516975000000002 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.6546906000000000,  0.8753738500000000,  0.7151168200000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.9021184300000000,  0.9997210700000000,  0.7153445400000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.6499014000000000,  0.9991875300000000,  0.4502345900000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.5515682400000000,  0.9988616900000000,  0.1493926400000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.4484317600000000,  0.0011383100000000,  0.8506073600000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.1509018700000000,  0.6237890699999999,  0.7055353000000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.1509018700000000,  0.8762109300000001,  0.7055353000000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.4019801600000000,  0.7500000000000000,  0.7097164600000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.3500986000000000,  0.0008124700000000,  0.5497654100000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.1490720500000000,  0.7500000000000000,  0.4465637500000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.5001940800000000,  0.7500000000000000,  0.5012605500000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.0978815700000000,  0.0002789300000000,  0.2846554600000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.3477082200000000,  0.8764651900000000,  0.2894900600000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.0564078300000000,  0.7500000000000000,  0.1480096200000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.9489499200000000,  0.7500000000000000,  0.8518152900000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.6546906000000000,  0.6246261500000000,  0.7151168200000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.6522917800000000,  0.3764651900000000,  0.7105099400000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.9021184300000000,  0.5002789300000000,  0.7153445400000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.8483614600000000,  0.7500000000000000,  0.5487449100000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.6499014000000000,  0.5008124700000000,  0.4502345900000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.5999451400000000,  0.7500000000000000,  0.2881608900000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.8475833800000000,  0.6265444200000000,  0.2833260800000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.8475833800000000,  0.8734555800000000,  0.2833260800000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.5515682400000000,  0.5011383100000000,  0.1493926400000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.4484317600000000,  0.4988616900000000,  0.8506073600000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.1524166200000000,  0.1265444200000000,  0.7166739200000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.1524166200000000,  0.3734555800000000,  0.7166739200000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.4000548600000000,  0.2500000000000000,  0.7118391100000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.3500986000000000,  0.4991875300000000,  0.5497654100000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.1516385400000000,  0.2500000000000000,  0.4512550900000000 ]
  mass: 26.981539
- symbol: Al # 33
  coordinates: [  0.4998059200000000,  0.2500000000000000,  0.4987394500000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.0978815700000000,  0.4997210700000000,  0.2846554600000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.3477082200000000,  0.6235348100000000,  0.2894900600000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.3453094000000000,  0.3753738500000000,  0.2848831800000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.0510500800000000,  0.2500000000000000,  0.1481847100000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.9435921700000000,  0.2500000000000000,  0.8519903800000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.6522917800000000,  0.1235348100000000,  0.7105099400000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.8509279500000000,  0.2500000000000000,  0.5534362500000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.5980198400000000,  0.2500000000000000,  0.2902835400000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.8490981300000000,  0.3762109300000000,  0.2944647000000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.8490981300000000,  0.1237890700000000,  0.2944647000000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.3453094000000000,  0.1246261500000000,  0.2848831800000000 ]
  mass: 26.981539
- symbol: O  # 45
  coordinates: [  0.9072548800000000,  0.0021977300000000,  0.2177014000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5455163100000000,  0.8666781000000000,  0.4017105600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8105314400000000,  0.0021444400000000,  0.4013119200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4075112300000000,  0.7500000000000000,  0.2158083500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6568418200000000,  0.8749531300000000,  0.2134438100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3413138600000000,  0.8704777700000000,  0.7943085800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5932514800000001,  0.0004048900000000,  0.7861132100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2028699500000000,  0.7500000000000000,  0.6086101000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1894685600000000,  0.9978555600000000,  0.5986880800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4516963800000000,  0.8672536100000000,  0.5999182600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0446402500000000,  0.6171417900000000,  0.3996399200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0446402500000000,  0.8828582100000000,  0.3996399200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3121256300000000,  0.7500000000000000,  0.4008419700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2969936800000000,  0.0014271200000000,  0.3898436600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9072548800000000,  0.4978022700000000,  0.2177014000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9056888500000000,  0.7500000000000000,  0.2064893900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1583782100000000,  0.8757429900000000,  0.2127728600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1583782100000000,  0.6242570100000000,  0.2127728600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0484100300000000,  0.7500000000000000,  0.9983700500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8448753400000000,  0.6253346100000000,  0.7903522600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.8448753400000000,  0.8746653900000000,  0.7903522600000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.1004767400000000,  0.7500000000000000,  0.7885697800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7030063200000000,  0.5014271200000000,  0.6101563400000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.6887760500000000,  0.7500000000000000,  0.5995448100000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.9545802700000000,  0.6186434100000000,  0.5987726200000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.9545802700000000,  0.8813565900000000,  0.5987726200000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.5483036200000000,  0.3672536100000000,  0.4000817400000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5455163100000000,  0.6333219000000000,  0.4017105600000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.8105314400000000,  0.4978555600000000,  0.4013119200000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.7986445700000000,  0.7500000000000000,  0.3886435500000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.4094023000000000,  0.2500000000000000,  0.2175602700000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.4067485200000000,  0.5004048900000000,  0.2138867900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.6586861400000000,  0.3704777700000000,  0.2056914200000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.6568418200000000,  0.6250468700000000,  0.2134438100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.3413138600000000,  0.6295222300000000,  0.7943085800000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.3431581800000000,  0.3749531300000000,  0.7865561900000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.5932514800000001,  0.4995951100000000,  0.7861132100000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.5905977000000000,  0.7500000000000000,  0.7824397300000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.2013554300000000,  0.2500000000000000,  0.6113564500000001 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.1894685600000000,  0.5021444400000000,  0.5986880800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.4516963800000000,  0.6327463900000000,  0.5999182600000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.4544836900000000,  0.3666781000000000,  0.5982894400000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.0454197300000000,  0.1186434100000000,  0.4012273800000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.0454197300000000,  0.3813565900000000,  0.4012273800000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.3112239500000000,  0.2500000000000000,  0.4004551900000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.2969936800000000,  0.4985728800000000,  0.3898436600000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.8995232600000000,  0.2500000000000000,  0.2114302200000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.1551246600000000,  0.3746653900000000,  0.2096477400000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.1551246600000000,  0.1253346100000000,  0.2096477400000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.9515899700000000,  0.2500000000000000,  0.0016299500000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.8416217900000000,  0.3757429900000000,  0.7872271400000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.8416217900000000,  0.1242570100000000,  0.7872271400000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.0943111500000000,  0.2500000000000000,  0.7935106100000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.0927451200000000,  0.5021977300000000,  0.7822986000000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.7030063200000000,  0.9985728800000000,  0.6101563400000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.6878743700000000,  0.2500000000000000,  0.5991580300000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.9553597500000000,  0.3828582100000000,  0.6003600800000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.9553597500000000,  0.1171417900000000,  0.6003600800000000 ]
  mass: 15.999400
- symbol: O  # 105
  coordinates: [  0.5483036200000000,  0.1327463900000000,  0.4000817400000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.7971300500000000,  0.2500000000000000,  0.3913899000000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.4067485200000000,  0.9995951100000000,  0.2138867900000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.6586861400000000,  0.1295222300000000,  0.2056914200000000 ]
  mass: 15.999400
- symbol: O  # 109
  coordinates: [  0.3431581800000000,  0.1250468700000000,  0.7865561900000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.5924887700000000,  0.2500000000000000,  0.7841916500000000 ]
  mass: 15.999400
- symbol: O  # 111
  coordinates: [  0.4544836900000000,  0.1333219000000000,  0.5982894400000000 ]
  mass: 15.999400
- symbol: O  # 112
  coordinates: [  0.0927451200000000,  0.9978022700000000,  0.7822986000000000 ]
  mass: 15.999400
- symbol: Pb # 113
  coordinates: [  0.2955749300000000,  0.7500000000000000,  0.9700377500000000 ]
  mass: 207.200000
- symbol: Pb # 114
  coordinates: [  0.7044250700000000,  0.2500000000000000,  0.0299622500000000 ]
  mass: 207.200000
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