Materials id 9275 / Th2Ta6O19 / P6_3/mcm (193)

Phonon band structure

../../_images/mp-9275-band.png

Phonon DOS

../../_images/mp-9275-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9275-tprops.png

POSCAR.yaml

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

lattice:
- [     6.3649542500000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.1824771300000001,     5.5122120700000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.9909682000000011 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8556203400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3556203400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6443796600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1443796600000000 ]
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- symbol: O  # 5
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- symbol: O  # 6
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- symbol: O  # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3556203400000000 ]
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- symbol: O  # 8
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- symbol: O  # 9
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  mass: 15.999400
- symbol: O  # 10
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  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6227880600000000,  0.6227880600000000,  0.0567075800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3772119400000000,  0.3772119400000000,  0.5567075800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3772119400000000,  0.0000000000000000,  0.4432924200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0000000000000000,  0.6227880600000000,  0.5567075800000000 ]
  mass: 15.999400
- symbol: O  # 15
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  mass: 15.999400
- symbol: O  # 16
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- symbol: O  # 17
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- symbol: O  # 18
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- symbol: O  # 19
  coordinates: [  0.2388948200000000,  0.2388948200000000,  0.3430407900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7611051800000000,  0.7611051800000000,  0.8430407900000000 ]
  mass: 15.999400
- symbol: O  # 21
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  mass: 15.999400
- symbol: O  # 22
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- symbol: O  # 23
  coordinates: [  0.0000000000000000,  0.2388948200000000,  0.6569592100000000 ]
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- symbol: O  # 24
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  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7611051800000000,  0.7611051800000000,  0.6569592100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2388948200000000,  0.2388948200000000,  0.1569592100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7611051800000000,  0.0000000000000000,  0.1569592100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.7611051800000000,  0.1569592100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5915693300000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0000000000000000,  0.4084306700000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5915693300000000,  0.5915693300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4084306700000000,  0.4084306700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0000000000000000,  0.5915693300000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4084306700000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6227880600000000,  0.0000000000000000,  0.9432924200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0000000000000000,  0.3772119400000000,  0.4432924200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6227880600000000,  0.6227880600000000,  0.4432924200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3772119400000000,  0.3772119400000000,  0.9432924200000000 ]
  mass: 15.999400
- symbol: Ta # 39
  coordinates: [  0.0000000000000000,  0.3497956100000000,  0.1561308200000000 ]
  mass: 180.947880
- symbol: Ta # 40
  coordinates: [  0.3497956100000000,  0.0000000000000000,  0.1561308200000000 ]
  mass: 180.947880
- symbol: Ta # 41
  coordinates: [  0.6502043900000000,  0.6502043900000000,  0.1561308200000000 ]
  mass: 180.947880
- symbol: Ta # 42
  coordinates: [  0.3497956100000000,  0.3497956100000000,  0.6561308200000000 ]
  mass: 180.947880
- symbol: Ta # 43
  coordinates: [  0.3497956100000000,  0.0000000000000000,  0.3438691800000000 ]
  mass: 180.947880
- symbol: Ta # 44
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- symbol: Ta # 45
  coordinates: [  0.6502043900000000,  0.0000000000000000,  0.6561308200000000 ]
  mass: 180.947880
- symbol: Ta # 46
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- symbol: Ta # 47
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- symbol: Ta # 48
  coordinates: [  0.6502043900000000,  0.6502043900000000,  0.3438691800000000 ]
  mass: 180.947880
- symbol: Ta # 49
  coordinates: [  0.0000000000000000,  0.3497956100000000,  0.3438691800000000 ]
  mass: 180.947880
- symbol: Ta # 50
  coordinates: [  0.6502043900000000,  0.0000000000000000,  0.8438691800000000 ]
  mass: 180.947880
- symbol: Th # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5000000000000000 ]
  mass: 232.038060
- symbol: Th # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0000000000000000 ]
  mass: 232.038060
- symbol: Th # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5000000000000000 ]
  mass: 232.038060
- symbol: Th # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0000000000000000 ]
  mass: 232.038060
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

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