Materials id 15520 / TbZn(BO2)5 / P2_1/c (14)

Phonon band structure

../../_images/mp-15520-band.png

Phonon DOS

../../_images/mp-15520-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15520-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5359687199999996,     0.0000000000000000,     0.0338328200000000 ] # a
- [     0.0000000000000000,     7.6004281000000002,     0.0000000000000000 ] # b
- [    -7.9582334699999997,     0.0000000000000000,     9.3072297600000002 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.3359758600000000,  0.4264989000000000,  0.2548166300000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.4763295200000000,  0.8110641800000000,  0.9123321200000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.5236704800000000,  0.3110641800000000,  0.5876678800000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.5236704800000000,  0.1889358200000000,  0.0876678800000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.4763295200000000,  0.6889358200000000,  0.4123321200000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1510454400000000,  0.1037162000000000,  0.4909468600000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.8489545600000000,  0.6037162000000000,  0.0090531400000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.8489545600000000,  0.8962838000000000,  0.5090531400000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.1510454400000000,  0.3962838000000000,  0.9909468600000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6640241400000000,  0.9264989000000000,  0.2451833700000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6640241400000000,  0.5735011000000000,  0.7451833700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3359758600000000,  0.0735011000000000,  0.7548166300000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.9152437500000000,  0.6747413700000000,  0.3957764100000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0847562500000000,  0.1747413700000000,  0.1042235900000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.0847562500000000,  0.3252586300000000,  0.6042235900000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.9152437500000000,  0.8252586300000000,  0.8957764100000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.7201244200000000,  0.4691492200000000,  0.4434021100000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2798755800000000,  0.9691492200000000,  0.0565978900000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.2798755800000000,  0.5308507800000000,  0.5565978900000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.7201244200000000,  0.0308507800000000,  0.9434021100000000 ]
  mass: 10.811000
- symbol: O  # 21
  coordinates: [  0.8140443600000000,  0.7972199500000000,  0.2740263700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5794582600000000,  0.3497637500000000,  0.0701897200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4205417400000000,  0.8497637500000000,  0.4298102800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4205417400000000,  0.6502362500000000,  0.9298102800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5794582600000000,  0.1502362500000000,  0.5701897200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8850877300000000,  0.5564827400000000,  0.1293703800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1149122700000000,  0.0564827400000000,  0.3706296200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1149122700000000,  0.4435172600000000,  0.8706296200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1859556400000000,  0.2972199500000000,  0.2259736300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8850877300000000,  0.9435172600000000,  0.6293703800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8140443600000000,  0.7027800500000000,  0.7740263700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1859556400000000,  0.2027800500000000,  0.7259736300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3058975400000000,  0.4673851100000000,  0.1228897200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6941024600000000,  0.9673851100000000,  0.3771102800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6941024600000000,  0.5326148900000000,  0.8771102800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3058975400000000,  0.0326148900000000,  0.6228897200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3105142500000000,  0.5932599100000000,  0.3014384100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6894857500000000,  0.0932599100000000,  0.1985615900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6894857500000000,  0.4067400900000000,  0.6985615900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3105142500000000,  0.9067400900000000,  0.8014384100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5421236400000000,  0.3519767400000000,  0.3621059500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4578763600000000,  0.8519767400000000,  0.1378940500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4578763600000000,  0.6480232600000000,  0.6378940500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5421236400000000,  0.1480232600000000,  0.8621059500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7649705900000000,  0.5294750100000000,  0.3489681700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2350294100000000,  0.0294750100000000,  0.1510318300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2350294100000000,  0.4705249900000000,  0.6510318300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7649705900000000,  0.9705249900000000,  0.8489681700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0963998500000000,  0.6065565200000000,  0.4195889100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9036001500000000,  0.1065565200000000,  0.0804110900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9036001500000000,  0.3934434800000000,  0.5804110900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6721207400000000,  0.8728761400000000,  0.9905427200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9764198800000000,  0.7669592800000000,  0.5227872500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0235801200000000,  0.2669592800000000,  0.9772127500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0235801200000000,  0.2330407200000000,  0.4772127500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9764198800000000,  0.7330407200000000,  0.0227872500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6721207400000000,  0.6271238600000000,  0.4905427200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3278792600000000,  0.1271238600000000,  0.0094572800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3278792600000000,  0.3728761400000000,  0.5094572800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0963998500000000,  0.8934434800000000,  0.9195889100000000 ]
  mass: 15.999400
- symbol: Zn # 61
  coordinates: [  0.5207643199999999,  0.5899487500000000,  0.1275670000000000 ]
  mass: 65.409000
- symbol: Zn # 62
  coordinates: [  0.4792356800000000,  0.0899487500000000,  0.3724330000000000 ]
  mass: 65.409000
- symbol: Zn # 63
  coordinates: [  0.4792356800000000,  0.4100512500000000,  0.8724330000000000 ]
  mass: 65.409000
- symbol: Zn # 64
  coordinates: [  0.5207643199999999,  0.9100512500000000,  0.6275670000000000 ]
  mass: 65.409000
- symbol: Tb # 65
  coordinates: [  0.0563892400000000,  0.8184416799999999,  0.2398365800000000 ]
  mass: 158.925350
- symbol: Tb # 66
  coordinates: [  0.9436107600000000,  0.3184416800000000,  0.2601634200000000 ]
  mass: 158.925350
- symbol: Tb # 67
  coordinates: [  0.9436107600000000,  0.1815583200000000,  0.7601634200000000 ]
  mass: 158.925350
- symbol: Tb # 68
  coordinates: [  0.0563892400000000,  0.6815583200000001,  0.7398365800000000 ]
  mass: 158.925350
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

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