Materials id 5079 / KSbF4 / bdt

Phonon band structure

../../_images/mp-5079-band.png

Phonon DOS

../../_images/mp-5079-dos.png

Thermal properties at constant volume

../../_images/mp-5079-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6922516400000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    16.4151186699999982,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     4.5113687999999996 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.3251245600000000,  0.0000000000000000,  0.3724491800000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.6748754400000000,  0.0000000000000000,  0.3724491800000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.8251245600000000,  0.5000000000000000,  0.6275508200000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.1748754400000000,  0.5000000000000000,  0.6275508200000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.0000000000000000,  0.7943339900000000,  0.0392013300000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.0000000000000000,  0.2056660100000000,  0.0392013300000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.5000000000000000,  0.7056660100000000,  0.9607986700000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.5000000000000000,  0.2943339900000000,  0.9607986700000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.3500581600000000,  0.5960119600000000,  0.7911746400000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.6499418400000000,  0.4039880400000000,  0.7911746400000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.8500581600000000,  0.9039880400000000,  0.2088253600000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.1499418400000000,  0.0960119600000000,  0.2088253600000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.1499418400000000,  0.9039880400000000,  0.2088253600000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.8500581600000000,  0.0960119600000000,  0.2088253600000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.6499418400000000,  0.5960119600000000,  0.7911746400000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.3500581600000000,  0.4039880400000000,  0.7911746400000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.3825064200000000,  0.2568396300000000,  0.4885693700000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.6174935800000000,  0.7431603700000000,  0.4885693700000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.8825064200000000,  0.2431603700000000,  0.5114306300000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.1174935800000000,  0.7568396300000000,  0.5114306300000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.1174935800000000,  0.2431603700000000,  0.5114306300000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.8825064200000000,  0.7568396300000000,  0.5114306300000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.6174935800000000,  0.2568396300000000,  0.4885693700000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.3825064200000000,  0.7431603700000000,  0.4885693700000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.1331703600000000,  0.4087219300000000,  0.0818410900000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.8668296400000000,  0.5912780700000000,  0.0818410900000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.6331703600000000,  0.0912780700000000,  0.9181589100000001 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.3668296400000000,  0.9087219300000000,  0.9181589100000001 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.3668296400000000,  0.0912780700000000,  0.9181589100000001 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.6331703600000000,  0.9087219300000000,  0.9181589100000001 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.8668296400000000,  0.4087219300000000,  0.0818410900000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.1331703600000000,  0.5912780700000000,  0.0818410900000000 ]
  mass: 18.998403
- symbol: K  # 33
  coordinates: [  0.0000000000000000,  0.6156651300000000,  0.5735061400000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.0000000000000000,  0.3843348700000000,  0.5735061400000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.5000000000000000,  0.8843348700000000,  0.4264938600000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.5000000000000000,  0.1156651300000000,  0.4264938600000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: Sb # 41
  coordinates: [  0.0000000000000000,  0.8449737400000000,  0.4353821800000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.0000000000000000,  0.1550262600000000,  0.4353821800000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.5000000000000000,  0.6550262600000000,  0.5646178200000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.5000000000000000,  0.3449737400000000,  0.5646178200000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.2510186600000000,  0.0000000000000000,  0.9767783600000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.7489813400000001,  0.0000000000000000,  0.9767783600000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.7510186599999999,  0.5000000000000000,  0.0232216400000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.2489813400000000,  0.5000000000000000,  0.0232216400000000 ]
  mass: 121.760000
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

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