Materials id 5512 / Sr4Al14O25 / bdt

Phonon band structure

../../_images/mp-5512-band.png

Phonon DOS

../../_images/mp-5512-dos.png

Thermal properties at constant volume

../../_images/mp-5512-tprops.png

POSCAR.yaml

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

lattice:
- [    24.7455040500000010,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5033362100000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     4.8916164899999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7500000000000000,  0.5000000000000000,  0.1087615400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2500000000000000,  0.5000000000000000,  0.8912384600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4568026900000000,  0.6629775200000000,  0.1506636300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0431973100000000,  0.3370224800000000,  0.1506636300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5431973100000000,  0.6629775200000000,  0.8493363700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9568026900000000,  0.3370224800000000,  0.8493363700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5431973100000000,  0.3370224800000000,  0.8493363700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9568026900000000,  0.6629775200000000,  0.8493363700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4568026900000000,  0.3370224800000000,  0.1506636300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0431973100000000,  0.6629775200000000,  0.1506636300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6649047200000000,  0.0000000000000000,  0.5774848200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8350952800000000,  0.0000000000000000,  0.5774848200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3350952800000000,  0.0000000000000000,  0.4225151800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1649047200000000,  0.0000000000000000,  0.4225151800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5495137200000000,  0.5000000000000000,  0.3236291400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9504862800000000,  0.5000000000000000,  0.3236291400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4504862800000000,  0.5000000000000000,  0.6763708600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0495137200000000,  0.5000000000000000,  0.6763708600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5392045400000000,  0.0000000000000000,  0.8288458000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9607954600000000,  0.0000000000000000,  0.8288458000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4607954600000000,  0.0000000000000000,  0.1711542000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0392045400000000,  0.0000000000000000,  0.1711542000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7500000000000000,  0.2312310500000000,  0.4767160500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7500000000000000,  0.7687689500000000,  0.4767160500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2500000000000000,  0.2312310500000000,  0.5232839500000001 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2500000000000000,  0.7687689500000000,  0.5232839500000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3102537400000000,  0.7723023200000000,  0.0192927700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1897462600000000,  0.2276976800000000,  0.0192927700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6897462600000001,  0.7723023200000000,  0.9807072300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8102537399999999,  0.2276976800000000,  0.9807072300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6897462600000001,  0.2276976800000000,  0.9807072300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8102537399999999,  0.7723023200000000,  0.9807072300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3102537400000000,  0.2276976800000000,  0.0192927700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1897462600000000,  0.7723023200000000,  0.0192927700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3628941800000000,  0.6748763100000000,  0.5021361100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1371058200000000,  0.3251236900000000,  0.5021361100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0430610200000000,  0.8413241600000000,  0.6774384300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4569389800000000,  0.1586758400000000,  0.6774384300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9569389800000000,  0.8413241600000000,  0.3225615700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5430610200000000,  0.1586758400000000,  0.3225615700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9569389800000000,  0.1586758400000000,  0.3225615700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5430610200000000,  0.8413241600000000,  0.3225615700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0430610200000000,  0.1586758400000000,  0.6774384300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4569389800000000,  0.8413241600000000,  0.6774384300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1371058200000000,  0.6748763100000000,  0.5021361100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3628941800000000,  0.3251236900000000,  0.5021361100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8628941800000000,  0.6748763100000000,  0.4978638900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6371058200000000,  0.3251236900000000,  0.4978638900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8628941800000000,  0.3251236900000000,  0.4978638900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6371058200000000,  0.6748763100000000,  0.4978638900000000 ]
  mass: 15.999400
- symbol: Al # 51
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.5000000000000000,  0.8324664800000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.0000000000000000,  0.1675335200000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.5000000000000000,  0.1675335200000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.0000000000000000,  0.8324664800000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.7500000000000000,  0.2960941500000000,  0.1296046600000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.7500000000000000,  0.7039058500000001,  0.1296046600000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.2500000000000000,  0.2960941500000000,  0.8703953400000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.2500000000000000,  0.7039058500000001,  0.8703953400000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.4339163800000000,  0.6778122900000000,  0.4932301800000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.0660836200000000,  0.3221877100000000,  0.4932301800000000 ]
  mass: 26.981539
- symbol: Al # 65
  coordinates: [  0.5660836200000000,  0.6778122900000000,  0.5067698200000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.9339163800000000,  0.3221877100000000,  0.5067698200000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.5660836200000000,  0.3221877100000000,  0.5067698200000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.9339163800000000,  0.6778122900000000,  0.5067698200000000 ]
  mass: 26.981539
- symbol: Al # 69
  coordinates: [  0.4339163800000000,  0.3221877100000000,  0.4932301800000000 ]
  mass: 26.981539
- symbol: Al # 70
  coordinates: [  0.0660836200000000,  0.6778122900000000,  0.4932301800000000 ]
  mass: 26.981539
- symbol: Al # 71
  coordinates: [  0.3148713500000000,  0.8051611600000000,  0.3741517700000000 ]
  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.1851286500000000,  0.1948388400000000,  0.3741517700000000 ]
  mass: 26.981539
- symbol: Al # 73
  coordinates: [  0.6851286500000000,  0.8051611600000000,  0.6258482300000000 ]
  mass: 26.981539
- symbol: Al # 74
  coordinates: [  0.8148713500000000,  0.1948388400000000,  0.6258482300000000 ]
  mass: 26.981539
- symbol: Al # 75
  coordinates: [  0.6851286500000000,  0.1948388400000000,  0.6258482300000000 ]
  mass: 26.981539
- symbol: Al # 76
  coordinates: [  0.8148713500000000,  0.8051611600000000,  0.6258482300000000 ]
  mass: 26.981539
- symbol: Al # 77
  coordinates: [  0.3148713500000000,  0.1948388400000000,  0.3741517700000000 ]
  mass: 26.981539
- symbol: Al # 78
  coordinates: [  0.1851286500000000,  0.8051611600000000,  0.3741517700000000 ]
  mass: 26.981539
- symbol: Sr # 79
  coordinates: [  0.6204654100000000,  0.0000000000000000,  0.1113535900000000 ]
  mass: 87.620000
- symbol: Sr # 80
  coordinates: [  0.8795345900000000,  0.0000000000000000,  0.1113535900000000 ]
  mass: 87.620000
- symbol: Sr # 81
  coordinates: [  0.3795345900000000,  0.0000000000000000,  0.8886464100000000 ]
  mass: 87.620000
- symbol: Sr # 82
  coordinates: [  0.1204654100000000,  0.0000000000000000,  0.8886464100000000 ]
  mass: 87.620000
- symbol: Sr # 83
  coordinates: [  0.6381720800000000,  0.5000000000000000,  0.0397781400000000 ]
  mass: 87.620000
- symbol: Sr # 84
  coordinates: [  0.8618279200000000,  0.5000000000000000,  0.0397781400000000 ]
  mass: 87.620000
- symbol: Sr # 85
  coordinates: [  0.3618279200000000,  0.5000000000000000,  0.9602218600000000 ]
  mass: 87.620000
- symbol: Sr # 86
  coordinates: [  0.1381720800000000,  0.5000000000000000,  0.9602218600000000 ]
  mass: 87.620000
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

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