Materials id 15549 / K2LiAlF6 / R-3m (166)

Phonon band structure

../../_images/mp-15549-band.png

Phonon DOS

../../_images/mp-15549-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15549-tprops.png

POSCAR.yaml

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

lattice:
- [     5.6226036900000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.8113018500000000,     4.8693176400000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    27.5631769400000017 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9300679800000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7365986900000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2634013100000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0699320200000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5967346400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4032653600000000 ]
  mass: 6.941000
- symbol: F  # 7
  coordinates: [  0.4873945100000000,  0.5126054900000000,  0.7045059100000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.0252109700000000,  0.5126054900000000,  0.7045059100000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.4873945100000000,  0.9747890299999999,  0.7045059100000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.8459388200000000,  0.6918776400000000,  0.9621607500000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.3687131900000000,  0.1843565900000000,  0.7938598600000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.8156434100000000,  0.1843565900000000,  0.7938598600000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.8156434100000000,  0.6312868100000000,  0.7938598600000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.5176899300000000,  0.0353798600000000,  0.8728068000000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.9646201400000000,  0.4823100700000000,  0.8728068000000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.5176899300000000,  0.4823100700000000,  0.8728068000000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.3081223600000000,  0.1540611800000000,  0.9621607500000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.8459388200000000,  0.1540611800000000,  0.9621607500000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.1540611800000000,  0.8459388200000000,  0.0378392500000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.6918776400000000,  0.8459388200000000,  0.0378392500000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.1540611800000000,  0.3081223600000000,  0.0378392500000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.5126054900000000,  0.0252109700000000,  0.2954940900000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.0353798600000000,  0.5176899300000000,  0.1271932000000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.4823100700000000,  0.5176899300000000,  0.1271932000000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.4823100700000000,  0.9646201400000000,  0.1271932000000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.1843565900000000,  0.3687131900000000,  0.2061401400000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.6312868100000000,  0.8156434100000000,  0.2061401400000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.1843565900000000,  0.8156434100000000,  0.2061401400000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.9747890299999999,  0.4873945100000000,  0.2954940900000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.5126054900000000,  0.4873945100000000,  0.2954940900000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.8207278400000000,  0.1792721600000000,  0.3711725800000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.3585443000000000,  0.1792721600000000,  0.3711725800000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.8207278400000000,  0.6414557000000000,  0.3711725800000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.1792721600000000,  0.3585443000000000,  0.6288274200000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.7020465299999999,  0.8510232599999999,  0.4605265300000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.1489767400000000,  0.8510232599999999,  0.4605265300000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.1489767400000000,  0.2979534700000000,  0.4605265300000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.8510232599999999,  0.7020465299999999,  0.5394734700000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.2979534700000000,  0.1489767400000000,  0.5394734700000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.8510232599999999,  0.1489767400000000,  0.5394734700000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.6414557000000000,  0.8207278400000000,  0.6288274200000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.1792721600000000,  0.8207278400000000,  0.6288274200000000 ]
  mass: 18.998403
- symbol: Al # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: K  # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7185286300000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9481380400000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8723149800000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7943516800000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0518619600000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2814713700000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2056483200000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1276850200000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3851953000000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6148047000000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5389816500000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4610183500000000 ]
  mass: 39.098300
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

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