Materials id 3361 / Ba3Al2F12 / bdt

Phonon band structure

../../_images/mp-3361-band.png

Phonon DOS

../../_images/mp-3361-dos.png

Thermal properties at constant volume

../../_images/mp-3361-tprops.png

POSCAR.yaml

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

lattice:
- [     9.8525017899999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.1671527499999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.5036659900000000 ] # c
points:
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  mass: 18.998403
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  coordinates: [  0.0347399400000000,  0.6425227600000000,  0.5000000000000000 ]
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  coordinates: [  0.9652600600000000,  0.3574772400000000,  0.5000000000000000 ]
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- symbol: F  # 48
  coordinates: [  0.7332777300000000,  0.4481111800000000,  0.2843302900000000 ]
  mass: 18.998403
- symbol: Al # 49
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  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.8565816700000000,  0.1020232000000000,  0.1861014400000000 ]
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- symbol: Al # 51
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- symbol: Al # 52
  coordinates: [  0.3565816700000000,  0.3979768000000000,  0.3138985600000000 ]
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- symbol: Al # 53
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- symbol: Al # 54
  coordinates: [  0.1434183300000000,  0.8979768000000000,  0.8138985600000000 ]
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- symbol: Al # 55
  coordinates: [  0.3565816700000000,  0.3979768000000000,  0.6861014400000000 ]
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- symbol: Al # 56
  coordinates: [  0.6434183300000000,  0.6020232000000000,  0.6861014400000000 ]
  mass: 26.981539
- symbol: Ba # 57
  coordinates: [  0.8509966900000000,  0.8556660900000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.1490033100000000,  0.1443339100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.3509966900000000,  0.6443339100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.6490033100000000,  0.3556660900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.7112486800000000,  0.2698864900000000,  0.5000000000000000 ]
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- symbol: Ba # 62
  coordinates: [  0.2887513200000000,  0.7301135100000000,  0.5000000000000000 ]
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- symbol: Ba # 63
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- symbol: Ba # 64
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- symbol: Ba # 65
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- symbol: Ba # 66
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- symbol: Ba # 67
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- symbol: Ba # 68
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7517957600000000 ]
  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

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