Materials id 554554 / K9Bi(PS4)4 / P2_12_12 (18)

Phonon band structure

../../_images/mp-554554-band.png

Phonon DOS

../../_images/mp-554554-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554554-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8931245200000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.2034227999999985,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.6608998300000000 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.1422036900000000,  0.5769668400000000,  0.9957025700000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.1288734400000000,  0.4130227800000000,  0.4806825800000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.4745929500000000,  0.7301176100000000,  0.2385782800000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.5055829400000000,  0.2492160300000000,  0.7519505800000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2312124900000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.6288734400000000,  0.0869772200000000,  0.5193174200000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.3577963100000000,  0.0769668400000000,  0.0042974300000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.8577963100000000,  0.4230331600000000,  0.9957025700000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.0055829400000000,  0.2507839700000000,  0.2480494200000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.9944170600000000,  0.7492160300000000,  0.2480494200000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.4944170600000000,  0.7507839700000000,  0.7519505800000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.3711265600000000,  0.9130227800000000,  0.5193174200000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7687875100000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.6422036900000000,  0.9230331600000000,  0.0042974300000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.0254070500000000,  0.2301176100000000,  0.7614217200000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.9745929500000000,  0.7698823900000000,  0.7614217200000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.5254070500000000,  0.2698823900000000,  0.2385782800000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.8711265600000000,  0.5869772200000000,  0.4806825800000000 ]
  mass: 39.098300
- symbol: Bi # 19
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7229686800000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2770313200000000 ]
  mass: 208.980400
- symbol: P  # 21
  coordinates: [  0.7869503500000000,  0.8779719499999999,  0.4914632200000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.7267725900000001,  0.6356769900000000,  0.9773277900000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.7130496500000000,  0.3779719500000000,  0.5085367800000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.2869503500000000,  0.6220280500000001,  0.5085367800000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.2267725900000000,  0.8643230100000000,  0.0226722100000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.2732274100000000,  0.3643230100000000,  0.9773277900000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.7732274099999999,  0.1356769900000000,  0.0226722100000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.2130496500000000,  0.1220280500000000,  0.4914632200000000 ]
  mass: 30.973762
- symbol: S  # 29
  coordinates: [  0.7682248600000000,  0.2467163500000000,  0.9963259300000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.3072163500000000,  0.9153037500000000,  0.8500173100000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7911335300000000,  0.4444943800000000,  0.6670556700000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6500610000000000,  0.1028337400000000,  0.1880615400000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.8499390000000000,  0.6028337400000000,  0.8119384600000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.5192354300000001,  0.6105713100000000,  0.5173326499999999 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.7088664700000000,  0.9444943800000000,  0.3329443300000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9807645699999999,  0.1105713100000000,  0.4826673500000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.7008431300000000,  0.9191209800000000,  0.6697605800000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.6927836500000000,  0.0846962500000000,  0.8500173100000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.7719001200000000,  0.2709606100000000,  0.5261274200000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.1500610000000000,  0.3971662600000000,  0.8119384600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0192354300000000,  0.8894286900000000,  0.4826673500000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.2719001200000000,  0.2290393900000000,  0.4738725800000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.4807645700000000,  0.3894286900000000,  0.5173326499999999 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0030419300000000,  0.8952168100000000,  0.0558842300000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.2682248600000000,  0.2532836500000000,  0.0036740700000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.7317751400000000,  0.7467163500000000,  0.0036740700000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.9969580700000000,  0.1047831900000000,  0.0558842300000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.7991568700000000,  0.4191209800000000,  0.3302394200000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.2280998800000000,  0.7290393900000000,  0.5261274200000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.2088664700000000,  0.5555056200000000,  0.6670556700000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.3499390000000000,  0.8971662600000000,  0.1880615400000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.2911335300000000,  0.0555056200000000,  0.3329443300000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.1927836500000000,  0.4153037500000000,  0.1499826900000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.2991568700000000,  0.0808790200000000,  0.6697605800000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.2008431300000000,  0.5808790200000000,  0.3302394200000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.2317751400000000,  0.7532836500000000,  0.9963259300000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.7280998800000000,  0.7709606100000000,  0.4738725800000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.5030419300000000,  0.6047831900000000,  0.9441157700000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.8072163500000000,  0.5846962500000000,  0.1499826900000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.4969580700000000,  0.3952168100000000,  0.9441157700000000 ]
  mass: 32.065000
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