Materials id 28468 / KAg5S3 / P-62c (190)

Phonon band structure

../../_images/mp-28468-band.png

Phonon DOS

../../_images/mp-28468-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28468-tprops.png

POSCAR.yaml

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

lattice:
- [    12.9951842800000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.4975921400000001,    11.2541597299999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.8710169099999998 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.7733527100000001,  0.2214765700000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.4481238500000000,  0.2266472900000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.7785234300000000,  0.5518761500000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.2214765700000000,  0.7733527100000001,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.5518761500000000,  0.7785234300000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.2266472900000000,  0.4481238500000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.1181057200000000,  0.5901305400000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.4720248400000000,  0.8818942800000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.4098694600000000,  0.5279751600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.5901305400000000,  0.1181057200000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5279751600000000,  0.4098694600000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.8818942800000000,  0.4720248400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.0754445700000000,  0.2151467700000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.1397021900000000,  0.9245554300000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.7848532300000000,  0.8602978100000001,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.2151467700000000,  0.0754445700000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.8602978100000001,  0.7848532300000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.9245554300000000,  0.1397021900000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: K  # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4989435600000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0010564400000000 ]
  mass: 39.098300
- symbol: K  # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5010564400000000 ]
  mass: 39.098300
- symbol: K  # 22
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9989435600000000 ]
  mass: 39.098300
- symbol: K  # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: Ag # 25
  coordinates: [  0.2849902500000000,  0.2905879200000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 26
  coordinates: [  0.7094120800000000,  0.9944023700000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 27
  coordinates: [  0.0055976300000000,  0.7150097500000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 28
  coordinates: [  0.9944023700000000,  0.7094120800000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 29
  coordinates: [  0.2905879200000000,  0.2849902500000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 30
  coordinates: [  0.7150097500000000,  0.0055976300000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 31
  coordinates: [  0.0000000000000000,  0.5431312500000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 32
  coordinates: [  0.4568687500000000,  0.4568687500000000,  0.0000000000000000 ]
  mass: 107.868200
- symbol: Ag # 33
  coordinates: [  0.5431312500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 107.868200
- symbol: Ag # 34
  coordinates: [  0.5431312500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 35
  coordinates: [  0.4568687500000000,  0.4568687500000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 36
  coordinates: [  0.0000000000000000,  0.5431312500000000,  0.0000000000000000 ]
  mass: 107.868200
- symbol: Ag # 37
  coordinates: [  0.3332276600000000,  0.1456536900000000,  0.4988188900000000 ]
  mass: 107.868200
- symbol: Ag # 38
  coordinates: [  0.8124260200000000,  0.6667723400000000,  0.4988188900000000 ]
  mass: 107.868200
- symbol: Ag # 39
  coordinates: [  0.8543463100000001,  0.1875739800000000,  0.4988188900000000 ]
  mass: 107.868200
- symbol: Ag # 40
  coordinates: [  0.1456536900000000,  0.3332276600000000,  0.5011811100000000 ]
  mass: 107.868200
- symbol: Ag # 41
  coordinates: [  0.8543463100000001,  0.1875739800000000,  0.0011811100000000 ]
  mass: 107.868200
- symbol: Ag # 42
  coordinates: [  0.3332276600000000,  0.1456536900000000,  0.0011811100000000 ]
  mass: 107.868200
- symbol: Ag # 43
  coordinates: [  0.8124260200000000,  0.6667723400000000,  0.0011811100000000 ]
  mass: 107.868200
- symbol: Ag # 44
  coordinates: [  0.6667723400000000,  0.8124260200000000,  0.9988188900000000 ]
  mass: 107.868200
- symbol: Ag # 45
  coordinates: [  0.1875739800000000,  0.8543463100000001,  0.9988188900000000 ]
  mass: 107.868200
- symbol: Ag # 46
  coordinates: [  0.1875739800000000,  0.8543463100000001,  0.5011811100000000 ]
  mass: 107.868200
- symbol: Ag # 47
  coordinates: [  0.6667723400000000,  0.8124260200000000,  0.5011811100000000 ]
  mass: 107.868200
- symbol: Ag # 48
  coordinates: [  0.1456536900000000,  0.3332276600000000,  0.9988188900000000 ]
  mass: 107.868200
- symbol: Ag # 49
  coordinates: [  0.9978433700000000,  0.3721063900000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.3742630200000000,  0.0021566300000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 51
  coordinates: [  0.6278936100000000,  0.6257369800000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 52
  coordinates: [  0.3721063900000000,  0.9978433700000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 53
  coordinates: [  0.6257369800000000,  0.6278936100000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 54
  coordinates: [  0.0021566300000000,  0.3742630200000000,  0.2500000000000000 ]
  mass: 107.868200
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

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