Materials id 28781 / PrZr3F15 / R3m (160)

Phonon band structure

../../_images/mp-28781-band.png

Phonon DOS

../../_images/mp-28781-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28781-tprops.png

POSCAR.yaml

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

lattice:
- [    12.3064542299999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.1532271200000004,    10.6577019899999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.1669099100000002 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.0384576500000000,  0.7467505600000000,  0.8888346300000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.9199161100000000,  0.6250404200000000,  0.2221679600000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.0416262500000000,  0.6282090100000000,  0.5555013000000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.0416262500000000,  0.4134172300000000,  0.5555013000000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.1130975900000000,  0.2261951700000000,  0.4833763000000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.7797642500000000,  0.2202357500000000,  0.8167096300000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.1071381600000000,  0.5535690800000000,  0.1500429700000000 ]
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- symbol: F  # 8
  coordinates: [  0.9257898000000000,  0.8515796100000000,  0.2109306800000000 ]
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- symbol: F  # 9
  coordinates: [  0.9257898000000000,  0.0742102000000000,  0.2109306800000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.8150870500000000,  0.4075435300000000,  0.5442640200000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.9211733800000000,  0.8423467600000000,  0.7599964299999999 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.9211733800000000,  0.0788266200000000,  0.7599964299999999 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.8243199000000000,  0.4121599500000000,  0.0933297700000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.0384576500000000,  0.2917070800000000,  0.8888346300000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.9199161100000000,  0.2948756800000000,  0.2221679600000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.7051243200000000,  0.0800838900000000,  0.2221679600000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.5865827700000000,  0.9583737500000000,  0.5555013000000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.7082929200000000,  0.9615423500000000,  0.8888346300000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.7082929200000000,  0.7467505600000000,  0.8888346300000000 ]
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- symbol: F  # 20
  coordinates: [  0.7797642500000000,  0.5595285100000000,  0.8167096300000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.4464309200000000,  0.5535690800000000,  0.1500429700000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.7738048300000000,  0.8869024100000000,  0.4833763000000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.5924564700000000,  0.1849129500000000,  0.5442640200000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.5924564700000000,  0.4075435300000000,  0.5442640200000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.4817537200000000,  0.7408768700000000,  0.8775973500000001 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.5878400499999999,  0.1756801000000000,  0.0933297700000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.5878400499999999,  0.4121599500000000,  0.0933297700000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.4909865700000000,  0.7454932900000000,  0.4266631000000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.7051243200000000,  0.6250404200000000,  0.2221679600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.5865827700000000,  0.6282090100000000,  0.5555013000000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.3717909900000000,  0.4134172300000000,  0.5555013000000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.2532494400000000,  0.2917070800000000,  0.8888346300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.3749595800000000,  0.2948756800000000,  0.2221679600000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.3749595800000000,  0.0800838900000000,  0.2221679600000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.4464309200000000,  0.8928618400000000,  0.1500429700000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.1130975900000000,  0.8869024100000000,  0.4833763000000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.4404714900000000,  0.2202357500000000,  0.8167096300000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.2591231300000000,  0.5182462799999999,  0.8775973500000001 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.2591231300000000,  0.7408768700000000,  0.8775973500000001 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.1484203900000000,  0.0742102000000000,  0.2109306800000000 ]
  mass: 18.998403
- symbol: F  # 41
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  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.2545067100000000,  0.7454932900000000,  0.4266631000000000 ]
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- symbol: F  # 43
  coordinates: [  0.1576532400000000,  0.0788266200000000,  0.7599964299999999 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.3717909900000000,  0.9583737500000000,  0.5555013000000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.2532494400000000,  0.9615423500000000,  0.8888346300000000 ]
  mass: 18.998403
- symbol: Zr # 46
  coordinates: [  0.9541473300000000,  0.4770736600000000,  0.3323124900000000 ]
  mass: 91.224000
- symbol: Zr # 47
  coordinates: [  0.8562596700000000,  0.1437403300000000,  0.9989791600000000 ]
  mass: 91.224000
- symbol: Zr # 48
  coordinates: [  0.1895930100000000,  0.3791860000000000,  0.6656458200000001 ]
  mass: 91.224000
- symbol: Zr # 49
  coordinates: [  0.6208140000000000,  0.8104069900000000,  0.6656458200000001 ]
  mass: 91.224000
- symbol: Zr # 50
  coordinates: [  0.5229263400000000,  0.4770736600000000,  0.3323124900000000 ]
  mass: 91.224000
- symbol: Zr # 51
  coordinates: [  0.8562596700000000,  0.7125193300000000,  0.9989791600000000 ]
  mass: 91.224000
- symbol: Zr # 52
  coordinates: [  0.2874806700000000,  0.1437403300000000,  0.9989791600000000 ]
  mass: 91.224000
- symbol: Zr # 53
  coordinates: [  0.1895930100000000,  0.8104069900000000,  0.6656458200000001 ]
  mass: 91.224000
- symbol: Zr # 54
  coordinates: [  0.5229263400000000,  0.0458526700000000,  0.3323124900000000 ]
  mass: 91.224000
- symbol: Pr # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8276445400000000 ]
  mass: 140.907650
- symbol: Pr # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1609778800000000 ]
  mass: 140.907650
- symbol: Pr # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4943112100000000 ]
  mass: 140.907650
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

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