Materials id 556287 / NaBi2Sb3O11 / Pn-3 (201)

Phonon band structure

../../_images/mp-556287-band.png

Phonon DOS

../../_images/mp-556287-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556287-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5254211899999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.5254211899999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.5254211899999994 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Bi # 5
  coordinates: [  0.8732084600000000,  0.8732084600000000,  0.1267915400000000 ]
  mass: 208.980400
- symbol: Bi # 6
  coordinates: [  0.3732084600000000,  0.6267915400000000,  0.6267915400000000 ]
  mass: 208.980400
- symbol: Bi # 7
  coordinates: [  0.3732084600000000,  0.3732084600000000,  0.3732084600000000 ]
  mass: 208.980400
- symbol: Bi # 8
  coordinates: [  0.8732084600000000,  0.1267915400000000,  0.8732084600000000 ]
  mass: 208.980400
- symbol: Bi # 9
  coordinates: [  0.6267915400000000,  0.3732084600000000,  0.6267915400000000 ]
  mass: 208.980400
- symbol: Bi # 10
  coordinates: [  0.1267915400000000,  0.1267915400000000,  0.1267915400000000 ]
  mass: 208.980400
- symbol: Bi # 11
  coordinates: [  0.1267915400000000,  0.8732084600000000,  0.8732084600000000 ]
  mass: 208.980400
- symbol: Bi # 12
  coordinates: [  0.6267915400000000,  0.6267915400000000,  0.3732084600000000 ]
  mass: 208.980400
- symbol: Sb # 13
  coordinates: [  0.5000000000000000,  0.8388271500000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 14
  coordinates: [  0.0000000000000000,  0.3388271500000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 15
  coordinates: [  0.3388271500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 16
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6611728500000000 ]
  mass: 121.760000
- symbol: Sb # 17
  coordinates: [  0.6611728500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 18
  coordinates: [  0.1611728500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 19
  coordinates: [  0.0000000000000000,  0.6611728500000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 20
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3388271500000000 ]
  mass: 121.760000
- symbol: Sb # 21
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1611728500000000 ]
  mass: 121.760000
- symbol: Sb # 22
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8388271500000000 ]
  mass: 121.760000
- symbol: Sb # 23
  coordinates: [  0.8388271500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 24
  coordinates: [  0.5000000000000000,  0.1611728500000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: O  # 25
  coordinates: [  0.0000000000000000,  0.6382122200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8367558600000000,  0.2110134700000000,  0.5001748700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7110134700000000,  0.9998251300000000,  0.3367558600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5000000000000000,  0.8617877800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6382122200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6632441400000000,  0.7110134700000000,  0.0001748700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2889865300000000,  0.9998251300000000,  0.6632441400000000 ]
  mass: 15.999400
- symbol: O  # 32
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- symbol: O  # 33
  coordinates: [  0.7889865300000000,  0.5001748700000000,  0.1632441400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1382122200000000 ]
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- symbol: O  # 35
  coordinates: [  0.2110134700000000,  0.5001748700000000,  0.8367558600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9998251300000000,  0.6632441400000000,  0.2889865300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6382122200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8367558600000000,  0.7889865300000000,  0.4998251300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3967533100000000,  0.6032466900000000,  0.3967533100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5000000000000000,  0.1382122200000000,  0.5000000000000000 ]
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- symbol: O  # 41
  coordinates: [  0.5001748700000000,  0.8367558600000000,  0.2110134700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8967533100000000,  0.1032466900000000,  0.1032466900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1382122200000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: O  # 44
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8617877800000000 ]
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- symbol: O  # 45
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  coordinates: [  0.3367558600000000,  0.7110134700000000,  0.9998251300000000 ]
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- symbol: O  # 53
  coordinates: [  0.8967533100000000,  0.8967533100000000,  0.8967533100000000 ]
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  coordinates: [  0.9998251300000000,  0.3367558600000000,  0.7110134700000000 ]
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  coordinates: [  0.0000000000000000,  0.3617877800000000,  0.0000000000000000 ]
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- symbol: O  # 60
  coordinates: [  0.5001748700000000,  0.1632441400000000,  0.7889865300000000 ]
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- symbol: O  # 61
  coordinates: [  0.0001748700000000,  0.6632441400000000,  0.7110134700000000 ]
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- symbol: O  # 62
  coordinates: [  0.2110134700000000,  0.4998251300000000,  0.1632441400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.7889865300000000,  0.4998251300000000,  0.8367558600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3967533100000000,  0.3967533100000000,  0.6032466900000000 ]
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- symbol: O  # 65
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- symbol: O  # 66
  coordinates: [  0.1032466900000000,  0.1032466900000000,  0.8967533100000000 ]
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- symbol: O  # 67
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3617877800000000 ]
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- symbol: O  # 68
  coordinates: [  0.4998251300000000,  0.1632441400000000,  0.2110134700000000 ]
  mass: 15.999400
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