Materials id 29895 / Rb3Bi2I9 / Pc (7)

Phonon band structure

../../_images/mp-29895-band.png

Phonon DOS

../../_images/mp-29895-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29895-tprops.png

POSCAR.yaml

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

lattice:
- [    14.6106402499999994,     0.0000000000000000,     0.0333315800000000 ] # a
- [     0.0000000000000000,     8.1188118100000004,     0.0000000000000000 ] # b
- [   -13.9782605699999998,     0.0000000000000000,    20.9522217099999999 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.3447005800000000,  0.7793212900000001,  0.5468207899999999 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.3447005800000000,  0.2206787100000000,  0.0468207900000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.9468383800000000,  0.2771195000000000,  0.5981793900000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.9468383800000000,  0.7228805000000000,  0.0981793900000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.9990395900000000,  0.2188779200000000,  0.3729936200000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.9990395900000000,  0.7811220800000001,  0.8729936200000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.6748499300000000,  0.2228905300000000,  0.7079587100000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.6748499300000000,  0.7771094700000000,  0.2079587100000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.6226590500000000,  0.7188774200000000,  0.4331511000000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.6226590500000000,  0.2811225800000000,  0.9331511000000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.2769981800000000,  0.7206878100000000,  0.7593256700000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.2769981800000000,  0.2793121900000000,  0.2593256700000000 ]
  mass: 85.467800
- symbol: I  # 13
  coordinates: [  0.3957345600000000,  0.3245415300000000,  0.5734268500000000 ]
  mass: 126.904470
- symbol: I  # 14
  coordinates: [  0.8351604900000000,  0.4353200700000000,  0.4368309000000000 ]
  mass: 126.904470
- symbol: I  # 15
  coordinates: [  0.0725009100000000,  0.3447327800000000,  0.9085529700000000 ]
  mass: 126.904470
- symbol: I  # 16
  coordinates: [  0.0725009100000000,  0.6552672200000000,  0.4085529700000000 ]
  mass: 126.904470
- symbol: I  # 17
  coordinates: [  0.8933013900000000,  0.1736394900000000,  0.0718394600000000 ]
  mass: 126.904470
- symbol: I  # 18
  coordinates: [  0.8933013900000000,  0.8263605100000000,  0.5718394600000000 ]
  mass: 126.904470
- symbol: I  # 19
  coordinates: [  0.1637925600000000,  0.4478129400000000,  0.0963827600000000 ]
  mass: 126.904470
- symbol: I  # 20
  coordinates: [  0.1637925600000000,  0.5521870600000000,  0.5963827600000000 ]
  mass: 126.904470
- symbol: I  # 21
  coordinates: [  0.4986189700000000,  0.5608933500000000,  0.2680841700000000 ]
  mass: 126.904470
- symbol: I  # 22
  coordinates: [  0.4986189700000000,  0.4391066500000000,  0.7680841700000000 ]
  mass: 126.904470
- symbol: I  # 23
  coordinates: [  0.5954749000000000,  0.0540389600000000,  0.0658765800000000 ]
  mass: 126.904470
- symbol: I  # 24
  coordinates: [  0.8351604900000000,  0.5646799300000001,  0.9368309000000000 ]
  mass: 126.904470
- symbol: I  # 25
  coordinates: [  0.1230743600000000,  0.9391012200000000,  0.0380623300000000 ]
  mass: 126.904470
- symbol: I  # 26
  coordinates: [  0.1230743600000000,  0.0608987800000000,  0.5380623300000000 ]
  mass: 126.904470
- symbol: I  # 27
  coordinates: [  0.9360652200000000,  0.9507516300000000,  0.2323350500000000 ]
  mass: 126.904470
- symbol: I  # 28
  coordinates: [  0.9360652200000000,  0.0492483700000000,  0.7323350500000000 ]
  mass: 126.904470
- symbol: I  # 29
  coordinates: [  0.5492021100000000,  0.8447370000000000,  0.8975950900000000 ]
  mass: 126.904470
- symbol: I  # 30
  coordinates: [  0.5492021100000000,  0.1552630000000000,  0.3975950900000000 ]
  mass: 126.904470
- symbol: I  # 31
  coordinates: [  0.3662082700000000,  0.4315804000000000,  0.9080236500000000 ]
  mass: 126.904470
- symbol: I  # 32
  coordinates: [  0.3662082700000000,  0.5684196000000000,  0.4080236500000000 ]
  mass: 126.904470
- symbol: I  # 33
  coordinates: [  0.4578985100000000,  0.0521856400000000,  0.2097612800000000 ]
  mass: 126.904470
- symbol: I  # 34
  coordinates: [  0.4578985100000000,  0.9478143600000000,  0.7097612800000000 ]
  mass: 126.904470
- symbol: I  # 35
  coordinates: [  0.2554855100000000,  0.9315879200000000,  0.8981160900000000 ]
  mass: 126.904470
- symbol: I  # 36
  coordinates: [  0.2554855100000000,  0.0684120800000000,  0.3981160900000000 ]
  mass: 126.904470
- symbol: I  # 37
  coordinates: [  0.0262199000000000,  0.4459467900000000,  0.2402707400000000 ]
  mass: 126.904470
- symbol: I  # 38
  coordinates: [  0.0262199000000000,  0.5540532100000000,  0.7402707400000000 ]
  mass: 126.904470
- symbol: I  # 39
  coordinates: [  0.7865344399999999,  0.9353171500000000,  0.3693096700000000 ]
  mass: 126.904470
- symbol: I  # 40
  coordinates: [  0.7865344399999999,  0.0646828500000000,  0.8693096700000000 ]
  mass: 126.904470
- symbol: I  # 41
  coordinates: [  0.6856180300000000,  0.5492346400000000,  0.0738027900000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.6856180300000000,  0.4507653600000000,  0.5738027900000000 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.7283961700000000,  0.3263631500000000,  0.2343041600000000 ]
  mass: 126.904470
- symbol: I  # 44
  coordinates: [  0.7283961700000000,  0.6736368500000000,  0.7343041600000000 ]
  mass: 126.904470
- symbol: I  # 45
  coordinates: [  0.2259470500000000,  0.1754680400000000,  0.7327124100000000 ]
  mass: 126.904470
- symbol: I  # 46
  coordinates: [  0.2259470500000000,  0.8245319600000000,  0.2327124100000000 ]
  mass: 126.904470
- symbol: I  # 47
  coordinates: [  0.5954749000000000,  0.9459610400000000,  0.5658765800000000 ]
  mass: 126.904470
- symbol: I  # 48
  coordinates: [  0.3957345600000000,  0.6754584700000000,  0.0734268500000000 ]
  mass: 126.904470
- symbol: Bi # 49
  coordinates: [  0.1385283100000000,  0.2490396100000000,  0.8117400800000000 ]
  mass: 208.980400
- symbol: Bi # 50
  coordinates: [  0.1385283100000000,  0.7509603900000000,  0.3117400800000000 ]
  mass: 208.980400
- symbol: Bi # 51
  coordinates: [  0.9861088700000000,  0.7611680900000000,  0.4951284800000000 ]
  mass: 208.980400
- symbol: Bi # 52
  coordinates: [  0.9861088700000000,  0.2388319100000000,  0.9951284800000000 ]
  mass: 208.980400
- symbol: Bi # 53
  coordinates: [  0.6355816900000000,  0.7388326300000000,  0.8110172700000000 ]
  mass: 208.980400
- symbol: Bi # 54
  coordinates: [  0.6355816900000000,  0.2611673700000000,  0.3110172700000000 ]
  mass: 208.980400
- symbol: Bi # 55
  coordinates: [  0.4831620200000000,  0.2509672300000000,  0.4943979800000000 ]
  mass: 208.980400
- symbol: Bi # 56
  coordinates: [  0.4831620200000000,  0.7490327700000000,  0.9943979800000000 ]
  mass: 208.980400
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

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