Materials id 14339 / K2Pd3Se4 / Fddd (70)

Phonon band structure

../../_images/mp-14339-band.png

Phonon DOS

../../_images/mp-14339-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14339-tprops.png

POSCAR.yaml

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

lattice:
- [     6.3018150600000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.9220471099999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.7963061499999995 ] # c
points:
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  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.8229065000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5729065000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4270935000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.1770935000000000 ]
  mass: 39.098300
- symbol: K  # 6
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- symbol: K  # 7
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- symbol: K  # 9
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- symbol: K  # 10
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  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0729065000000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9270935000000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.6770935000000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8229065000000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5729065000000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4270935000000000 ]
  mass: 39.098300
- symbol: Se # 17
  coordinates: [  0.0051293700000000,  0.3333960300000000,  0.5637512000000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.4948706300000000,  0.1666039700000000,  0.5637512000000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.9948706300000000,  0.3333960300000000,  0.4362488000000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.2448706300000000,  0.5833960300000000,  0.8137512000000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.7448706300000000,  0.4166039700000000,  0.6862488000000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.5051293700000000,  0.1666039700000000,  0.4362488000000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.7551293700000000,  0.4166039700000000,  0.8137512000000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.2551293700000000,  0.5833960300000000,  0.6862488000000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.0051293700000000,  0.8333960300000000,  0.0637512000000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.4948706300000000,  0.6666039700000000,  0.0637512000000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.9948706300000000,  0.8333960300000000,  0.9362488000000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.2448706300000000,  0.0833960300000000,  0.3137512000000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.7448706300000000,  0.9166039700000000,  0.1862488000000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.5051293700000000,  0.6666039700000000,  0.9362488000000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.7551293700000000,  0.9166039700000000,  0.3137512000000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2551293700000000,  0.0833960300000000,  0.1862488000000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.5051293700000000,  0.3333960300000000,  0.0637512000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.9948706300000000,  0.1666039700000000,  0.0637512000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.4948706300000000,  0.3333960300000000,  0.9362488000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.7448706300000000,  0.5833960300000000,  0.3137512000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.2448706300000000,  0.4166039700000000,  0.1862488000000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0051293700000000,  0.1666039700000000,  0.9362488000000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.2551293700000000,  0.4166039700000000,  0.3137512000000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.7551293700000000,  0.5833960300000000,  0.1862488000000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.5051293700000000,  0.8333960300000000,  0.5637512000000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.9948706300000000,  0.6666039700000000,  0.5637512000000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.4948706300000000,  0.8333960300000000,  0.4362488000000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.7448706300000000,  0.0833960300000000,  0.8137512000000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.2448706300000000,  0.9166039700000000,  0.6862488000000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.0051293700000000,  0.6666039700000000,  0.4362488000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.2551293700000000,  0.9166039700000000,  0.8137512000000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.7551293700000000,  0.0833960300000000,  0.6862488000000000 ]
  mass: 78.960000
- symbol: Pd # 49
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  mass: 106.420000
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  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4990932400000000 ]
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- symbol: Pd # 51
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5009067600000000 ]
  mass: 106.420000
- symbol: Pd # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 106.420000
- symbol: Pd # 53
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- symbol: Pd # 64
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  mass: 106.420000
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

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