Materials id 17979 / BaAl2(SiO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-17979-band.png

Phonon DOS

../../_images/mp-17979-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17979-tprops.png

POSCAR.yaml

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

lattice:
- [    13.3421619499999995,     0.0000000000000000,     0.0020960000000000 ] # a
- [     0.0000000000000000,    13.1047779099999993,     0.0000000000000000 ] # b
- [    -1.6475934800000001,     0.0000000000000000,     8.5075061999999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9528743200000001,  0.1294904900000000,  0.0092800100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0471256800000000,  0.1294904900000000,  0.4907199900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0471256800000000,  0.8705095100000000,  0.9907199900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9528743200000001,  0.8705095100000000,  0.5092800100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9439712200000000,  0.6199888900000000,  0.5083443900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0560287800000000,  0.6199888900000000,  0.9916556100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0560287800000000,  0.3800111100000000,  0.4916556100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9439712200000000,  0.3800111100000000,  0.0083443900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3820681300000000,  0.4359736000000000,  0.1046445000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6179318700000000,  0.4359736000000000,  0.3953555000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6179318700000000,  0.5640264000000000,  0.8953555000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3820681300000000,  0.5640264000000000,  0.6046445000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8687636600000000,  0.4464364300000000,  0.5990322500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1312363400000000,  0.4464364300000000,  0.9009677500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1312363400000000,  0.5535635700000000,  0.4009677500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8687636600000000,  0.5535635700000000,  0.0990322500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3642519600000000,  0.6153313800000000,  0.2967159600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6357480400000000,  0.6153313800000000,  0.2032840400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6357480400000000,  0.3846686200000000,  0.7032840400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3642519600000000,  0.3846686200000000,  0.7967159600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7500597800000000,  0.3859525400000000,  0.9969873900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2499402200000000,  0.3859525400000000,  0.5030126100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2499402200000000,  0.6140474600000000,  0.0030126100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7500597800000000,  0.6140474600000000,  0.4969873900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8927554900000000,  0.2503038200000000,  0.5272068400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1072445100000000,  0.2503038200000000,  0.9727931600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1072445100000000,  0.7496961800000000,  0.4727931600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8927554900000000,  0.7496961800000000,  0.0272068400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8602339600000000,  0.3844644000000000,  0.2728272900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1397660400000000,  0.3844644000000000,  0.2271727100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1397660400000000,  0.6155356000000000,  0.7271727100000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8602339600000000,  0.6155356000000000,  0.7728272899999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4528743200000000,  0.6294904900000000,  0.0092800100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5471256799999999,  0.6294904900000000,  0.4907199900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5471256799999999,  0.3705095100000000,  0.9907199900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4528743200000000,  0.3705095100000000,  0.5092800100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4439712200000000,  0.1199888900000000,  0.5083443900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5560287800000000,  0.1199888900000000,  0.9916556100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5560287800000000,  0.8800111100000000,  0.4916556100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4439712200000000,  0.8800111100000000,  0.0083443900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8820681300000000,  0.9359736000000000,  0.1046445000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1179318700000000,  0.9359736000000000,  0.3953555000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1179318700000000,  0.0640264000000000,  0.8953555000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8820681300000000,  0.0640264000000000,  0.6046445000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3687636600000000,  0.9464364300000000,  0.5990322500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6312363400000000,  0.9464364300000000,  0.9009677500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6312363400000000,  0.0535635700000000,  0.4009677500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3687636600000000,  0.0535635700000000,  0.0990322500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8642519600000000,  0.1153313800000000,  0.2967159600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1357480400000000,  0.1153313800000000,  0.2032840400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1357480400000000,  0.8846686200000000,  0.7032840400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8642519600000000,  0.8846686200000000,  0.7967159600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2500597800000000,  0.8859525400000000,  0.9969873900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7499402200000000,  0.8859525400000000,  0.5030126100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7499402200000000,  0.1140474600000000,  0.0030126100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2500597800000000,  0.1140474600000000,  0.4969873900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3927554900000000,  0.7503038200000000,  0.5272068400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6072445100000000,  0.7503038200000000,  0.9727931600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6072445100000000,  0.2496961800000000,  0.4727931600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3927554900000000,  0.2496961800000000,  0.0272068400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3602339600000000,  0.8844644000000000,  0.2728272900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6397660400000000,  0.8844644000000000,  0.2271727100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6397660400000000,  0.1155356000000000,  0.7271727100000001 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3602339600000000,  0.1155356000000000,  0.7728272899999999 ]
  mass: 15.999400
- symbol: Al # 65
  coordinates: [  0.6329040200000000,  0.4323297100000000,  0.8904862500000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.3670959800000000,  0.4323297100000000,  0.6095137500000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.6329040200000000,  0.5676702900000000,  0.3904862500000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.3670959800000000,  0.5676702900000000,  0.1095137500000000 ]
  mass: 26.981539
- symbol: Al # 69
  coordinates: [  0.9231887400000000,  0.6272760500000000,  0.9673826800000001 ]
  mass: 26.981539
- symbol: Al # 70
  coordinates: [  0.0768112600000000,  0.6272760500000000,  0.5326173199999999 ]
  mass: 26.981539
- symbol: Al # 71
  coordinates: [  0.0768112600000000,  0.3727239500000000,  0.0326173200000000 ]
  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.9231887400000000,  0.3727239500000000,  0.4673826800000000 ]
  mass: 26.981539
- symbol: Al # 73
  coordinates: [  0.1329040200000000,  0.9323297100000000,  0.8904862500000000 ]
  mass: 26.981539
- symbol: Al # 74
  coordinates: [  0.8670959800000000,  0.9323297100000000,  0.6095137500000000 ]
  mass: 26.981539
- symbol: Al # 75
  coordinates: [  0.1329040200000000,  0.0676702900000000,  0.3904862500000000 ]
  mass: 26.981539
- symbol: Al # 76
  coordinates: [  0.8670959800000000,  0.0676702900000000,  0.1095137500000000 ]
  mass: 26.981539
- symbol: Al # 77
  coordinates: [  0.4231887400000000,  0.1272760500000000,  0.9673826800000001 ]
  mass: 26.981539
- symbol: Al # 78
  coordinates: [  0.5768112600000000,  0.1272760500000000,  0.5326173199999999 ]
  mass: 26.981539
- symbol: Al # 79
  coordinates: [  0.5768112600000000,  0.8727239500000000,  0.0326173200000000 ]
  mass: 26.981539
- symbol: Al # 80
  coordinates: [  0.4231887400000000,  0.8727239500000000,  0.4673826800000000 ]
  mass: 26.981539
- symbol: Si # 81
  coordinates: [  0.9235879000000000,  0.1355397900000000,  0.4763049600000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.0764121000000000,  0.8644602100000000,  0.5236950400000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.1415995400000000,  0.4302316800000000,  0.4019086000000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.0764121000000000,  0.1355397900000000,  0.0236950400000000 ]
  mass: 28.085500
- symbol: Si # 85
  coordinates: [  0.8584004600000000,  0.5697683200000000,  0.5980914000000001 ]
  mass: 28.085500
- symbol: Si # 86
  coordinates: [  0.1415995400000000,  0.5697683200000000,  0.9019085999999999 ]
  mass: 28.085500
- symbol: Si # 87
  coordinates: [  0.8584004600000000,  0.4302316800000000,  0.0980914000000000 ]
  mass: 28.085500
- symbol: Si # 88
  coordinates: [  0.9235879000000000,  0.8644602100000000,  0.9763049600000000 ]
  mass: 28.085500
- symbol: Si # 89
  coordinates: [  0.4235879000000000,  0.6355397900000000,  0.4763049600000000 ]
  mass: 28.085500
- symbol: Si # 90
  coordinates: [  0.5764121000000000,  0.3644602100000000,  0.5236950400000000 ]
  mass: 28.085500
- symbol: Si # 91
  coordinates: [  0.6415995400000000,  0.9302316800000000,  0.4019086000000000 ]
  mass: 28.085500
- symbol: Si # 92
  coordinates: [  0.5764121000000000,  0.6355397900000000,  0.0236950400000000 ]
  mass: 28.085500
- symbol: Si # 93
  coordinates: [  0.3584004600000000,  0.0697683200000000,  0.5980914000000001 ]
  mass: 28.085500
- symbol: Si # 94
  coordinates: [  0.6415995400000000,  0.0697683200000000,  0.9019085999999999 ]
  mass: 28.085500
- symbol: Si # 95
  coordinates: [  0.3584004600000000,  0.9302316800000000,  0.0980914000000000 ]
  mass: 28.085500
- symbol: Si # 96
  coordinates: [  0.4235879000000000,  0.3644602100000000,  0.9763049600000000 ]
  mass: 28.085500
- symbol: Ba # 97
  coordinates: [  0.8136978100000000,  0.7502524200000000,  0.2839758500000000 ]
  mass: 137.327000
- symbol: Ba # 98
  coordinates: [  0.1863021900000000,  0.7502524200000000,  0.2160241500000000 ]
  mass: 137.327000
- symbol: Ba # 99
  coordinates: [  0.1863021900000000,  0.2497475800000000,  0.7160241500000000 ]
  mass: 137.327000
- symbol: Ba # 100
  coordinates: [  0.8136978100000000,  0.2497475800000000,  0.7839758500000000 ]
  mass: 137.327000
- symbol: Ba # 101
  coordinates: [  0.3136978100000000,  0.2502524200000000,  0.2839758500000000 ]
  mass: 137.327000
- symbol: Ba # 102
  coordinates: [  0.6863021900000000,  0.2502524200000000,  0.2160241500000000 ]
  mass: 137.327000
- symbol: Ba # 103
  coordinates: [  0.6863021900000000,  0.7497475800000000,  0.7160241500000000 ]
  mass: 137.327000
- symbol: Ba # 104
  coordinates: [  0.3136978100000000,  0.7497475800000000,  0.7839758500000000 ]
  mass: 137.327000
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