Materials id 23427 / Ti3(BiO3)4 / Aea2 (41)

Phonon band structure

../../_images/mp-23427-band.png

Phonon DOS

../../_images/mp-23427-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23427-tprops.png

POSCAR.yaml

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

lattice:
- [     5.4121329400000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    32.7490021899999988,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.4416403400000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3008521400000000,  0.1243061500000000,  0.6394405800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6991478600000000,  0.3756938500000000,  0.1394405800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1991478600000000,  0.1243061500000000,  0.1394405800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8008521400000000,  0.3756938500000000,  0.6394405800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7775401700000000,  0.1093898800000000,  0.7118943300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2224598300000000,  0.3906101200000000,  0.2118943300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7224598300000000,  0.1093898800000000,  0.2118943300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2775401700000000,  0.3906101200000000,  0.7118943300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5610396900000000,  0.1804218000000000,  0.9490683800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4389603100000000,  0.3195782000000000,  0.4490683800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9389603100000000,  0.1804218000000000,  0.4490683800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0610396900000000,  0.3195782000000000,  0.9490683800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4257719600000000,  0.0585920000000000,  0.9149756900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5742280400000001,  0.4414080000000000,  0.4149756900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2465590600000000,  0.4900249700000000,  0.6832785600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7534409399999999,  0.0099750300000000,  0.1832785600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2534409400000000,  0.4900249700000000,  0.1832785600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7465590600000001,  0.0099750300000000,  0.6832785600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2439418800000000,  0.2489602500000000,  0.2513201400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7560581199999999,  0.2510397500000000,  0.7513201400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2560581200000000,  0.2489602500000000,  0.7513201400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7439418800000001,  0.2510397500000000,  0.2513201400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9257719599999999,  0.4414080000000000,  0.9149756900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0742280400000000,  0.0585920000000000,  0.4149756900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3008521400000000,  0.6243061500000000,  0.1394405800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6991478600000000,  0.8756938500000000,  0.6394405800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1991478600000000,  0.6243061500000000,  0.6394405800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8008521400000000,  0.8756938500000000,  0.1394405800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7775401700000000,  0.6093898800000001,  0.2118943300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2224598300000000,  0.8906101199999999,  0.7118943300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7224598300000000,  0.6093898800000001,  0.7118943300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2775401700000000,  0.8906101199999999,  0.2118943300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5610396900000000,  0.6804218000000000,  0.4490683800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4389603100000000,  0.8195782000000000,  0.9490683800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9389603100000000,  0.6804218000000000,  0.9490683800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0610396900000000,  0.8195782000000000,  0.4490683800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4257719600000000,  0.5585920000000000,  0.4149756900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5742280400000001,  0.9414080000000000,  0.9149756900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2465590600000000,  0.9900249700000000,  0.1832785600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7534409399999999,  0.5099750300000000,  0.6832785600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2534409400000000,  0.9900249700000000,  0.6832785600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7465590600000001,  0.5099750300000000,  0.1832785600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2439418800000000,  0.7489602500000000,  0.7513201400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7560581199999999,  0.7510397500000000,  0.2513201400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2560581200000000,  0.7489602500000000,  0.2513201400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7439418800000001,  0.7510397500000000,  0.7513201400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9257719599999999,  0.9414080000000000,  0.4149756900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0742280400000000,  0.5585920000000000,  0.9149756900000000 ]
  mass: 15.999400
- symbol: Ti # 49
  coordinates: [  0.4961480300000000,  0.1275287200000000,  0.9535001700000000 ]
  mass: 47.867000
- symbol: Ti # 50
  coordinates: [  0.5038519700000000,  0.3724712800000000,  0.4535001700000000 ]
  mass: 47.867000
- symbol: Ti # 51
  coordinates: [  0.0038519700000000,  0.1275287200000000,  0.4535001700000000 ]
  mass: 47.867000
- symbol: Ti # 52
  coordinates: [  0.9961480300000000,  0.3724712800000000,  0.9535001700000000 ]
  mass: 47.867000
- symbol: Ti # 53
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9629612600000000 ]
  mass: 47.867000
- symbol: Ti # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4629612600000000 ]
  mass: 47.867000
- symbol: Ti # 55
  coordinates: [  0.4961480300000000,  0.6275287200000000,  0.4535001700000000 ]
  mass: 47.867000
- symbol: Ti # 56
  coordinates: [  0.5038519700000000,  0.8724712800000000,  0.9535001700000000 ]
  mass: 47.867000
- symbol: Ti # 57
  coordinates: [  0.0038519700000000,  0.6275287200000000,  0.9535001700000000 ]
  mass: 47.867000
- symbol: Ti # 58
  coordinates: [  0.9961480300000000,  0.8724712800000000,  0.4535001700000000 ]
  mass: 47.867000
- symbol: Ti # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4629612600000000 ]
  mass: 47.867000
- symbol: Ti # 60
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9629612600000000 ]
  mass: 47.867000
- symbol: Bi # 61
  coordinates: [  0.9783125100000000,  0.2110652200000000,  0.0196013900000000 ]
  mass: 208.980400
- symbol: Bi # 62
  coordinates: [  0.0216874900000000,  0.2889347800000000,  0.5196013900000001 ]
  mass: 208.980400
- symbol: Bi # 63
  coordinates: [  0.5216874900000000,  0.2110652200000000,  0.5196013900000001 ]
  mass: 208.980400
- symbol: Bi # 64
  coordinates: [  0.4783125100000000,  0.2889347800000000,  0.0196013900000000 ]
  mass: 208.980400
- symbol: Bi # 65
  coordinates: [  0.9963961800000000,  0.0657762000000000,  0.9985401300000000 ]
  mass: 208.980400
- symbol: Bi # 66
  coordinates: [  0.0036038200000000,  0.4342238000000000,  0.4985401300000000 ]
  mass: 208.980400
- symbol: Bi # 67
  coordinates: [  0.5036038200000000,  0.0657762000000000,  0.4985401300000000 ]
  mass: 208.980400
- symbol: Bi # 68
  coordinates: [  0.4963961800000000,  0.4342238000000000,  0.9985401300000000 ]
  mass: 208.980400
- symbol: Bi # 69
  coordinates: [  0.9783125100000000,  0.7110652200000001,  0.5196013900000001 ]
  mass: 208.980400
- symbol: Bi # 70
  coordinates: [  0.0216874900000000,  0.7889347799999999,  0.0196013900000000 ]
  mass: 208.980400
- symbol: Bi # 71
  coordinates: [  0.5216874900000000,  0.7110652200000001,  0.0196013900000000 ]
  mass: 208.980400
- symbol: Bi # 72
  coordinates: [  0.4783125100000000,  0.7889347799999999,  0.5196013900000001 ]
  mass: 208.980400
- symbol: Bi # 73
  coordinates: [  0.9963961800000000,  0.5657762000000000,  0.4985401300000000 ]
  mass: 208.980400
- symbol: Bi # 74
  coordinates: [  0.0036038200000000,  0.9342238000000000,  0.9985401300000000 ]
  mass: 208.980400
- symbol: Bi # 75
  coordinates: [  0.5036038200000000,  0.5657762000000000,  0.9985401300000000 ]
  mass: 208.980400
- symbol: Bi # 76
  coordinates: [  0.4963961800000000,  0.9342238000000000,  0.4985401300000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

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