Materials id 558240 / K3Al4P2O8F9 / P2_1/m (11)

Phonon band structure

../../_images/mp-558240-band.png

Phonon DOS

../../_images/mp-558240-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558240-tprops.png

POSCAR.yaml

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

lattice:
- [     6.7561916000000002,     0.0000000000000000,     0.0012029800000000 ] # a
- [     0.0000000000000000,    13.9211018600000003,     0.0000000000000000 ] # b
- [    -2.0272948300000002,     0.0000000000000000,     7.0310427600000001 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.1853127400000000,  0.4885728100000000,  0.7916288400000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.8146872600000000,  0.5114271900000000,  0.2083711600000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.9193312000000000,  0.2500000000000000,  0.4583171500000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.8146872600000000,  0.9885728100000000,  0.2083711600000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.1853127400000000,  0.0114271900000000,  0.7916288400000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.0806688000000000,  0.7500000000000000,  0.5416828500000000 ]
  mass: 39.098300
- symbol: Al # 7
  coordinates: [  0.6726432400000000,  0.6223670000000000,  0.6819538100000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.0269393100000000,  0.7500000000000000,  0.0520540900000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.5165639900000000,  0.7500000000000000,  0.0382993900000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.3273567600000000,  0.1223670000000000,  0.3180461900000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.3273567600000000,  0.3776330000000000,  0.3180461900000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.6726432400000000,  0.8776330000000000,  0.6819538100000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.9730606900000000,  0.2500000000000000,  0.9479459099999999 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.4834360100000000,  0.2500000000000000,  0.9617006100000000 ]
  mass: 26.981539
- symbol: P  # 15
  coordinates: [  0.3475672200000000,  0.8981171700000000,  0.2849514300000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.6524327800000000,  0.1018828300000000,  0.7150485700000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.3475672200000000,  0.6018828300000000,  0.2849514300000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.6524327800000000,  0.3981171700000000,  0.7150485700000000 ]
  mass: 30.973762
- symbol: O  # 19
  coordinates: [  0.8631423000000000,  0.1540965100000000,  0.7762298399999999 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4230807500000000,  0.8957215200000000,  0.5033235800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4971252400000000,  0.3496171400000000,  0.8040478400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5769192500000000,  0.1042784800000000,  0.4966764200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6842568100000000,  0.9980670900000000,  0.7907331000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5769192500000000,  0.3957215200000000,  0.4966764200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1368577000000000,  0.6540965100000000,  0.2237701600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5028747600000000,  0.8496171400000000,  0.1959521600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8631423000000000,  0.3459034900000000,  0.7762298399999999 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1368577000000000,  0.8459034900000000,  0.2237701600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5028747600000000,  0.6503828600000000,  0.1959521600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4230807500000000,  0.6042784800000000,  0.5033235800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6842568100000000,  0.5019329100000000,  0.7907331000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4971252400000000,  0.1503828600000000,  0.8040478400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3157431900000000,  0.0019329100000000,  0.2092669000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3157431900000000,  0.4980670900000000,  0.2092669000000000 ]
  mass: 15.999400
- symbol: F  # 35
  coordinates: [  0.7960455600000000,  0.7500000000000000,  0.1327875200000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.8462904999999999,  0.9082068900000000,  0.5469106400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.2039544400000000,  0.2500000000000000,  0.8672124800000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.9088523800000000,  0.8437963000000001,  0.8790667900000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.6774088900000000,  0.7500000000000000,  0.6096483600000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.9088523800000000,  0.6562036999999999,  0.8790667900000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.2348467100000000,  0.7500000000000000,  0.9355169700000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.4731230600000000,  0.3387407400000000,  0.1471434500000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.7651532900000000,  0.2500000000000000,  0.0644830300000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.3225911100000000,  0.2500000000000000,  0.3903516400000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.5268769400000000,  0.8387407400000000,  0.8528565500000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.8462904999999999,  0.5917931100000000,  0.5469106400000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.1537095000000000,  0.0917931100000000,  0.4530893600000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.4731230600000000,  0.1612592600000000,  0.1471434500000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.5268769400000000,  0.6612592600000000,  0.8528565500000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.1537095000000000,  0.4082068900000000,  0.4530893600000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.0911476200000000,  0.1562037000000000,  0.1209332100000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.0911476200000000,  0.3437963000000000,  0.1209332100000000 ]
  mass: 18.998403
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

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