Materials id 2963 / CaAl2O4 / bdt

Phonon band structure

../../_images/mp-2963-band.png

Phonon DOS

../../_images/mp-2963-dos.png

Thermal properties at constant volume

../../_images/mp-2963-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6911503600000000,     0.0000000000000000,     0.0017881900000000 ] # a
- [     0.0000000000000000,     8.0892274700000009,     0.0000000000000000 ] # b
- [    -8.6246796900000007,     0.0000000000000000,    15.1922141800000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2772187800000000,  0.7446840000000000,  0.6968300400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7227812200000000,  0.2446840000000000,  0.8031699600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7227812200000000,  0.2553160000000000,  0.3031699600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2772187800000000,  0.7553160000000000,  0.1968300400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3873796800000000,  0.2250450800000000,  0.6342147299999999 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6126203200000000,  0.7250450800000000,  0.8657852700000001 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6126203200000000,  0.7749549200000000,  0.3657852700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3873796800000000,  0.2749549200000000,  0.1342147300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2905434100000000,  0.8607839100000000,  0.5456303600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7094565900000001,  0.3607839100000000,  0.9543696400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7094565900000001,  0.1392160900000000,  0.4543696400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2905434100000000,  0.6392160900000000,  0.0456303600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3705142900000000,  0.5237726800000000,  0.5530462300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6294857100000000,  0.0237726800000000,  0.9469537700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6294857100000000,  0.4762273200000000,  0.4469537700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3705142900000000,  0.9762273200000000,  0.0530462300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6098208300000000,  0.7248729100000000,  0.6959617800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3901791700000000,  0.2248729100000000,  0.8040382200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3901791700000000,  0.2751270900000000,  0.3040382200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6098208300000000,  0.7751270900000000,  0.1959617800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0934500500000000,  0.3686722300000000,  0.6485433400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7509165400000000,  0.0253405700000000,  0.6862866000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2490834600000000,  0.9746594300000000,  0.3137134000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7509165400000000,  0.4746594300000000,  0.1862866000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7097651900000000,  0.3574350300000000,  0.6404015199999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2902348100000000,  0.8574350300000000,  0.8595984800000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2902348100000000,  0.6425649700000000,  0.3595984800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7097651900000000,  0.1425649700000000,  0.1404015200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5938404500000000,  0.7584225999999999,  0.5276713900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4061595500000000,  0.2584226000000000,  0.9723286100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4061595500000000,  0.2415774000000000,  0.4723286100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5938404500000000,  0.7415774000000001,  0.0276713900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9542628300000000,  0.7452023000000000,  0.7021289900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0457371700000000,  0.2452023000000000,  0.7978710100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0457371700000000,  0.2547977000000000,  0.2978710100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9542628300000000,  0.7547977000000000,  0.2021289900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9455436300000000,  0.7598411200000000,  0.0242204600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0544563700000000,  0.2598411200000000,  0.4757795400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0544563700000000,  0.2401588800000000,  0.9757795400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9455436300000000,  0.7401588800000000,  0.5242204600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0914952400000000,  0.4666140700000000,  0.1114126100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9085047600000000,  0.9666140700000000,  0.3885873900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9085047600000000,  0.5333859300000000,  0.8885873900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0914952400000000,  0.0333859300000000,  0.6114126100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0934500500000000,  0.1313277700000000,  0.1485433400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9065499500000000,  0.6313277700000000,  0.3514566600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9065499500000000,  0.8686722300000000,  0.8514566600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2490834600000000,  0.5253405700000000,  0.8137134000000000 ]
  mass: 15.999400
- symbol: Al # 49
  coordinates: [  0.1530213100000000,  0.8365058500000000,  0.5924852400000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.8469786900000000,  0.3365058500000000,  0.9075147600000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.8469786900000000,  0.1634941500000000,  0.4075147600000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.1530213100000000,  0.6634941500000000,  0.0924852400000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.1548476800000000,  0.2280704400000000,  0.5912562200000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.8451523200000000,  0.7280704400000000,  0.9087437800000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.8451523200000000,  0.7719295600000000,  0.4087437800000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.1548476800000000,  0.2719295600000000,  0.0912562200000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.4673467500000000,  0.7206252700000000,  0.5803422000000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.5326532500000000,  0.2206252700000000,  0.9196578000000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.5326532500000000,  0.2793747300000000,  0.4196578000000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.4673467500000000,  0.7793747300000000,  0.0803422000000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.4784788700000000,  0.3308817100000000,  0.5776683900000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.5215211300000000,  0.8308817100000000,  0.9223316100000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.5215211300000000,  0.6691182900000000,  0.4223316100000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.4784788700000000,  0.1691182900000000,  0.0776683900000000 ]
  mass: 26.981539
- symbol: Al # 65
  coordinates: [  0.8135122500000000,  0.2255073800000000,  0.7324453300000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.1864877500000000,  0.7255073800000000,  0.7675546700000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.1864877500000000,  0.7744926200000000,  0.2675546700000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.8135122500000000,  0.2744926200000000,  0.2324453300000000 ]
  mass: 26.981539
- symbol: Al # 69
  coordinates: [  0.8133538000000000,  0.8288482100000000,  0.7380111600000000 ]
  mass: 26.981539
- symbol: Al # 70
  coordinates: [  0.1866462000000000,  0.3288482100000000,  0.7619888400000000 ]
  mass: 26.981539
- symbol: Al # 71
  coordinates: [  0.1866462000000000,  0.1711517900000000,  0.2619888400000000 ]
  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.8133538000000000,  0.6711517900000000,  0.2380111600000000 ]
  mass: 26.981539
- symbol: Ca # 73
  coordinates: [  0.5092133500000000,  0.0390235600000000,  0.7463974900000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.4907866500000000,  0.5390235600000000,  0.7536025100000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.4907866500000000,  0.9609764400000000,  0.2536025100000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.5092133500000000,  0.4609764400000000,  0.2463974900000000 ]
  mass: 40.078000
- symbol: Ca # 77
  coordinates: [  0.8028678400000000,  0.9671718300000000,  0.5709435100000000 ]
  mass: 40.078000
- symbol: Ca # 78
  coordinates: [  0.1971321600000000,  0.4671718300000000,  0.9290564900000000 ]
  mass: 40.078000
- symbol: Ca # 79
  coordinates: [  0.1971321600000000,  0.0328281700000000,  0.4290564900000000 ]
  mass: 40.078000
- symbol: Ca # 80
  coordinates: [  0.8028678400000000,  0.5328281700000000,  0.0709435100000000 ]
  mass: 40.078000
- symbol: Ca # 81
  coordinates: [  0.8496976200000000,  0.5363322500000000,  0.5895894100000000 ]
  mass: 40.078000
- symbol: Ca # 82
  coordinates: [  0.1503023800000000,  0.0363322500000000,  0.9104105900000000 ]
  mass: 40.078000
- symbol: Ca # 83
  coordinates: [  0.1503023800000000,  0.4636677500000000,  0.4104105900000000 ]
  mass: 40.078000
- symbol: Ca # 84
  coordinates: [  0.8496976200000000,  0.9636677500000000,  0.0895894100000000 ]
  mass: 40.078000
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

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