Materials id 569854 / Ga3Bi5Cl12 / R3c (161)

Phonon band structure

../../_images/mp-569854-band.png

Phonon DOS

../../_images/mp-569854-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-569854-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6903065500000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.8451532700000000,    10.1241024500000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    30.0931443499999993 ] # c
points:
- symbol: Ga # 1
  coordinates: [  0.4726126000000000, -0.0000003700000000,  0.7502326900000000 ]
  mass: 69.723000
- symbol: Ga # 2
  coordinates: [  0.0000003700000000,  0.4726129600000000,  0.7502326900000000 ]
  mass: 69.723000
- symbol: Ga # 3
  coordinates: [  0.8059459300000000,  0.1392796200000000,  0.9168993500000000 ]
  mass: 69.723000
- symbol: Ga # 4
  coordinates: [  0.5273870400000000,  0.5273874000000000,  0.7502326900000000 ]
  mass: 69.723000
- symbol: Ga # 5
  coordinates: [  0.3333337000000000,  0.1940540700000000,  0.9168993500000000 ]
  mass: 69.723000
- symbol: Ga # 6
  coordinates: [  0.8607203800000000,  0.6666663000000000,  0.9168993500000000 ]
  mass: 69.723000
- symbol: Ga # 7
  coordinates: [  0.1392792600000000,  0.3333329600000000,  0.0835660200000000 ]
  mass: 69.723000
- symbol: Ga # 8
  coordinates: [  0.6666670400000000,  0.8059462900000000,  0.0835660200000000 ]
  mass: 69.723000
- symbol: Ga # 9
  coordinates: [  0.4726126000000000,  0.4726129600000000,  0.2502326900000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.1940537100000000,  0.8607207400000000,  0.0835660200000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.0000003700000000,  0.5273874000000000,  0.2502326900000000 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.5273870400000000, -0.0000003700000000,  0.2502326900000000 ]
  mass: 69.723000
- symbol: Ga # 13
  coordinates: [  0.8059459300000000,  0.6666663000000000,  0.4168993500000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.3333337000000000,  0.1392796200000000,  0.4168993500000000 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.1392792600000000,  0.8059462900000000,  0.5835660200000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.8607203800000000,  0.1940540700000000,  0.4168993500000000 ]
  mass: 69.723000
- symbol: Ga # 17
  coordinates: [  0.6666670400000000,  0.8607207400000000,  0.5835660200000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.1940537100000000,  0.3333329600000000,  0.5835660200000000 ]
  mass: 69.723000
- symbol: Bi # 19
  coordinates: [  0.4950617200000000,  0.6666686200000000,  0.9168973200000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.1617283900000000,  0.1617264300000000,  0.7502306500000000 ]
  mass: 208.980400
- symbol: Bi # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8382792200000000 ]
  mass: 208.980400
- symbol: Bi # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6716125600000000 ]
  mass: 208.980400
- symbol: Bi # 23
  coordinates: [  0.8382735700000000,  0.0000019600000000,  0.7502306500000000 ]
  mass: 208.980400
- symbol: Bi # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8288554600000000 ]
  mass: 208.980400
- symbol: Bi # 25
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9955221300000000 ]
  mass: 208.980400
- symbol: Bi # 26
  coordinates: [  0.1716069000000000,  0.5049382800000000,  0.9168973200000000 ]
  mass: 208.980400
- symbol: Bi # 27
  coordinates: [  0.9999980400000000,  0.8382716099999999,  0.7502306500000000 ]
  mass: 208.980400
- symbol: Bi # 28
  coordinates: [  0.3333313800000000,  0.8283931000000000,  0.9168973200000000 ]
  mass: 208.980400
- symbol: Bi # 29
  coordinates: [  0.1617283900000000,  0.0000019600000000,  0.2502306500000000 ]
  mass: 208.980400
- symbol: Bi # 30
  coordinates: [  0.8283950600000000,  0.4950597700000000,  0.0835639800000000 ]
  mass: 208.980400
- symbol: Bi # 31
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1716125600000000 ]
  mass: 208.980400
- symbol: Bi # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0049458900000000 ]
  mass: 208.980400
- symbol: Bi # 33
  coordinates: [  0.5049402300000000,  0.3333352900000000,  0.0835639800000000 ]
  mass: 208.980400
- symbol: Bi # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1621888000000000 ]
  mass: 208.980400
- symbol: Bi # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3288554600000000 ]
  mass: 208.980400
- symbol: Bi # 36
  coordinates: [  0.8382735700000000,  0.8382716099999999,  0.2502306500000000 ]
  mass: 208.980400
- symbol: Bi # 37
  coordinates: [  0.6666647100000000,  0.1716049400000000,  0.0835639800000000 ]
  mass: 208.980400
- symbol: Bi # 38
  coordinates: [  0.9999980400000000,  0.1617264300000000,  0.2502306500000000 ]
  mass: 208.980400
- symbol: Bi # 39
  coordinates: [  0.8283950600000000,  0.3333352900000000,  0.5835639800000000 ]
  mass: 208.980400
- symbol: Bi # 40
  coordinates: [  0.4950617200000000,  0.8283931000000000,  0.4168973200000000 ]
  mass: 208.980400
- symbol: Bi # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5049458900000000 ]
  mass: 208.980400
- symbol: Bi # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3382792200000000 ]
  mass: 208.980400
- symbol: Bi # 43
  coordinates: [  0.1716069000000000,  0.6666686200000000,  0.4168973200000000 ]
  mass: 208.980400
- symbol: Bi # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4955221300000000 ]
  mass: 208.980400
- symbol: Bi # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6621888000000000 ]
  mass: 208.980400
- symbol: Bi # 46
  coordinates: [  0.5049402300000000,  0.1716049400000000,  0.5835639800000000 ]
  mass: 208.980400
- symbol: Bi # 47
  coordinates: [  0.3333313800000000,  0.5049382800000000,  0.4168973200000000 ]
  mass: 208.980400
- symbol: Bi # 48
  coordinates: [  0.6666647100000000,  0.4950597700000000,  0.5835639800000000 ]
  mass: 208.980400
- symbol: Cl # 49
  coordinates: [  0.1603237900000000,  0.2189959100000000,  0.9089824399999999 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.7253387900000000,  0.5523292400000001,  0.7423157700000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.4476707600000000,  0.1730095400000000,  0.7423157700000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.3295719400000000,  0.0855704300000000,  0.9761553200000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.7522355500000000,  0.6629034700000001,  0.8576433100000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.7810040900000000,  0.9413278700000000,  0.9089824399999999 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.7559985000000000,  0.6704280600000000,  0.9761553200000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.3370965300000000,  0.0893320800000000,  0.8576433100000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.8856675500000000,  0.4936634600000000,  0.9248162800000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.0037632000000000,  0.5810977800000000,  0.6909766500000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.0586721300000000,  0.8396762100000000,  0.9089824399999999 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.6079959100000000,  0.1143324500000000,  0.9248162800000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.1730032100000000,  0.4476657900000000,  0.7581496100000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.5523342100000000,  0.7253374200000000,  0.7581496100000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.5773345900000000,  0.9962368000000000,  0.6909766500000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.9962386100000000,  0.5773348400000000,  0.8094886500000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.4226651600000000,  0.4189037600000000,  0.8094886500000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.9106679200000000,  0.2477644500000000,  0.8576433100000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.4189022200000000,  0.4226654100000000,  0.6909766500000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.2746625800000000,  0.8269967900000000,  0.7581496100000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.8269904600000000,  0.2746612100000000,  0.7423157700000000 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.5063365399999999,  0.3920040900000000,  0.9248162800000000 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.9144295700000000,  0.2440015000000000,  0.9761553200000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.5810962400000000,  0.0037613900000000,  0.8094886500000000 ]
  mass: 35.453000
- symbol: Cl # 73
  coordinates: [  0.8269904600000000,  0.5523292400000001,  0.2423157700000000 ]
  mass: 35.453000
- symbol: Cl # 74
  coordinates: [  0.3920054600000000,  0.8856625700000000,  0.0756491000000000 ]
  mass: 35.453000
- symbol: Cl # 75
  coordinates: [  0.1143374300000000,  0.5063428800000001,  0.0756491000000000 ]
  mass: 35.453000
- symbol: Cl # 76
  coordinates: [  0.9962386100000000,  0.4189037600000000,  0.3094886500000000 ]
  mass: 35.453000
- symbol: Cl # 77
  coordinates: [  0.4189022200000000,  0.9962368000000000,  0.1909766500000000 ]
  mass: 35.453000
- symbol: Cl # 78
  coordinates: [  0.4476707600000000,  0.2746612100000000,  0.2423157700000000 ]
  mass: 35.453000
- symbol: Cl # 79
  coordinates: [  0.4226651600000000,  0.0037613900000000,  0.3094886500000000 ]
  mass: 35.453000
- symbol: Cl # 80
  coordinates: [  0.0037632000000000,  0.4226654100000000,  0.1909766500000000 ]
  mass: 35.453000
- symbol: Cl # 81
  coordinates: [  0.5523342100000000,  0.8269967900000000,  0.2581496100000000 ]
  mass: 35.453000
- symbol: Cl # 82
  coordinates: [  0.6704298600000000,  0.9144311200000000,  0.0243099800000000 ]
  mass: 35.453000
- symbol: Cl # 83
  coordinates: [  0.7253387900000000,  0.1730095400000000,  0.2423157700000000 ]
  mass: 35.453000
- symbol: Cl # 84
  coordinates: [  0.2746625800000000,  0.4476657900000000,  0.2581496100000000 ]
  mass: 35.453000
- symbol: Cl # 85
  coordinates: [  0.8396698700000000,  0.7809991200000000,  0.0914829400000000 ]
  mass: 35.453000
- symbol: Cl # 86
  coordinates: [  0.2190008800000000,  0.0586707500000000,  0.0914829400000000 ]
  mass: 35.453000
- symbol: Cl # 87
  coordinates: [  0.2440012500000000,  0.3295701400000000,  0.0243099800000000 ]
  mass: 35.453000
- symbol: Cl # 88
  coordinates: [  0.6629052800000000,  0.9106681700000000,  0.1428219900000000 ]
  mass: 35.453000
- symbol: Cl # 89
  coordinates: [  0.0893318300000000,  0.7522371000000000,  0.1428219900000000 ]
  mass: 35.453000
- symbol: Cl # 90
  coordinates: [  0.5773345900000000,  0.5810977800000000,  0.1909766500000000 ]
  mass: 35.453000
- symbol: Cl # 91
  coordinates: [  0.0855688800000000,  0.7559987500000001,  0.0243099800000000 ]
  mass: 35.453000
- symbol: Cl # 92
  coordinates: [  0.9413292500000000,  0.1603301300000000,  0.0914829400000000 ]
  mass: 35.453000
- symbol: Cl # 93
  coordinates: [  0.4936571200000000,  0.6079945400000000,  0.0756491000000000 ]
  mass: 35.453000
- symbol: Cl # 94
  coordinates: [  0.1730032100000000,  0.7253374200000000,  0.2581496100000000 ]
  mass: 35.453000
- symbol: Cl # 95
  coordinates: [  0.5810962400000000,  0.5773348400000000,  0.3094886500000000 ]
  mass: 35.453000
- symbol: Cl # 96
  coordinates: [  0.2477629000000000,  0.3370947200000000,  0.1428219900000000 ]
  mass: 35.453000
- symbol: Cl # 97
  coordinates: [  0.4936571200000000,  0.8856625700000000,  0.5756491000000000 ]
  mass: 35.453000
- symbol: Cl # 98
  coordinates: [  0.0586721300000000,  0.2189959100000000,  0.4089824400000000 ]
  mass: 35.453000
- symbol: Cl # 99
  coordinates: [  0.7810040900000000,  0.8396762100000000,  0.4089824400000000 ]
  mass: 35.453000
- symbol: Cl # 100
  coordinates: [  0.6629052800000000,  0.7522371000000000,  0.6428219900000000 ]
  mass: 35.453000
- symbol: Cl # 101
  coordinates: [  0.0855688800000000,  0.3295701400000000,  0.5243099800000000 ]
  mass: 35.453000
- symbol: Cl # 102
  coordinates: [  0.1143374300000000,  0.6079945400000000,  0.5756491000000000 ]
  mass: 35.453000
- symbol: Cl # 103
  coordinates: [  0.0893318300000000,  0.3370947200000000,  0.6428219900000000 ]
  mass: 35.453000
- symbol: Cl # 104
  coordinates: [  0.6704298600000000,  0.7559987500000001,  0.5243099800000000 ]
  mass: 35.453000
- symbol: Cl # 105
  coordinates: [  0.2190008800000000,  0.1603301300000000,  0.5914829400000000 ]
  mass: 35.453000
- symbol: Cl # 106
  coordinates: [  0.3370965300000000,  0.2477644500000000,  0.3576433100000000 ]
  mass: 35.453000
- symbol: Cl # 107
  coordinates: [  0.3920054600000000,  0.5063428800000001,  0.5756491000000000 ]
  mass: 35.453000
- symbol: Cl # 108
  coordinates: [  0.9413292500000000,  0.7809991200000000,  0.5914829400000000 ]
  mass: 35.453000
- symbol: Cl # 109
  coordinates: [  0.5063365399999999,  0.1143324500000000,  0.4248162800000000 ]
  mass: 35.453000
- symbol: Cl # 110
  coordinates: [  0.8856675500000000,  0.3920040900000000,  0.4248162800000000 ]
  mass: 35.453000
- symbol: Cl # 111
  coordinates: [  0.9106679200000000,  0.6629034700000001,  0.3576433100000000 ]
  mass: 35.453000
- symbol: Cl # 112
  coordinates: [  0.3295719400000000,  0.2440015000000000,  0.4761553200000000 ]
  mass: 35.453000
- symbol: Cl # 113
  coordinates: [  0.7559985000000000,  0.0855704300000000,  0.4761553200000000 ]
  mass: 35.453000
- symbol: Cl # 114
  coordinates: [  0.2440012500000000,  0.9144311200000000,  0.5243099800000000 ]
  mass: 35.453000
- symbol: Cl # 115
  coordinates: [  0.7522355500000000,  0.0893320800000000,  0.3576433100000000 ]
  mass: 35.453000
- symbol: Cl # 116
  coordinates: [  0.6079959100000000,  0.4936634600000000,  0.4248162800000000 ]
  mass: 35.453000
- symbol: Cl # 117
  coordinates: [  0.1603237900000000,  0.9413278700000000,  0.4089824400000000 ]
  mass: 35.453000
- symbol: Cl # 118
  coordinates: [  0.8396698700000000,  0.0586707500000000,  0.5914829400000000 ]
  mass: 35.453000
- symbol: Cl # 119
  coordinates: [  0.2477629000000000,  0.9106681700000000,  0.6428219900000000 ]
  mass: 35.453000
- symbol: Cl # 120
  coordinates: [  0.9144295700000000,  0.6704280600000000,  0.4761553200000000 ]
  mass: 35.453000
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120

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