Materials id 23089 / SrTa2Bi2O9 / Cmc2_1 (36)

Phonon band structure

../../_images/mp-23089-band.png

Phonon DOS

../../_images/mp-23089-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23089-tprops.png

POSCAR.yaml

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

lattice:
- [    24.9989223900000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.5407847500000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.5371283299999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5850633700000000,  0.9791250200000000,  0.7987269299999999 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9149366300000000,  0.5208749800000000,  0.2987269300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5850633700000000,  0.0208749800000000,  0.2987269300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9149366300000000,  0.4791250200000000,  0.7987269299999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5668383000000000,  0.4866341900000000,  0.7667546800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9331617000000000,  0.0133658100000000,  0.2667546800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5668383000000000,  0.5133658100000000,  0.2667546800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9331617000000000,  0.9866341900000000,  0.7667546800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7517160300000000,  0.4880440900000000,  0.7151959900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7482839700000000,  0.0119559100000000,  0.2151959900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5000000000000000,  0.7981529100000000,  0.5341788600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5000000000000000,  0.2018470900000000,  0.0341788600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6573150900000000,  0.6763498600000000,  0.5360048100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8426849100000000,  0.8236501400000000,  0.0360048100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6573150900000000,  0.3236501400000000,  0.0360048100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8426849100000000,  0.1763498600000000,  0.5360048100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7482839700000000,  0.9880440900000000,  0.7151959900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7517160300000000,  0.5119559100000000,  0.2151959900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0850633700000000,  0.4791250200000000,  0.7987269299999999 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4149366300000000,  0.0208749800000000,  0.2987269300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0850633700000000,  0.5208749800000000,  0.2987269300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4149366300000000,  0.9791250200000000,  0.7987269299999999 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0668383000000000,  0.9866341900000000,  0.7667546800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4331617000000000,  0.5133658100000000,  0.2667546800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0668383000000000,  0.0133658100000000,  0.2667546800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4331617000000000,  0.4866341900000000,  0.7667546800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2517160300000000,  0.9880440900000000,  0.7151959900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2482839700000000,  0.5119559100000000,  0.2151959900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0000000000000000,  0.2981529100000000,  0.5341788600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0000000000000000,  0.7018470900000000,  0.0341788600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1573150900000000,  0.1763498600000000,  0.5360048100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3426849100000000,  0.3236501400000000,  0.0360048100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1573150900000000,  0.8236501400000000,  0.0360048100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3426849100000000,  0.6763498600000000,  0.5360048100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2482839700000000,  0.4880440900000000,  0.7151959900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2517160300000000,  0.0119559100000000,  0.2151959900000000 ]
  mass: 15.999400
- symbol: Sr # 37
  coordinates: [  0.5000000000000000,  0.7510471300000000,  0.0126281000000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.5000000000000000,  0.2489528700000000,  0.5126281000000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.0000000000000000,  0.2510471300000000,  0.0126281000000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.0000000000000000,  0.7489528700000000,  0.5126281000000000 ]
  mass: 87.620000
- symbol: Ta # 41
  coordinates: [  0.5835238699999999,  0.2520152400000000,  0.0205076700000000 ]
  mass: 180.947880
- symbol: Ta # 42
  coordinates: [  0.5835238699999999,  0.7479847600000000,  0.5205076700000000 ]
  mass: 180.947880
- symbol: Ta # 43
  coordinates: [  0.9164761300000001,  0.7520152400000000,  0.0205076700000000 ]
  mass: 180.947880
- symbol: Ta # 44
  coordinates: [  0.9164761300000001,  0.2479847600000000,  0.5205076700000000 ]
  mass: 180.947880
- symbol: Ta # 45
  coordinates: [  0.0835238700000000,  0.7520152400000000,  0.0205076700000000 ]
  mass: 180.947880
- symbol: Ta # 46
  coordinates: [  0.0835238700000000,  0.2479847600000000,  0.5205076700000000 ]
  mass: 180.947880
- symbol: Ta # 47
  coordinates: [  0.4164761300000000,  0.2520152400000000,  0.0205076700000000 ]
  mass: 180.947880
- symbol: Ta # 48
  coordinates: [  0.4164761300000000,  0.7479847600000000,  0.5205076700000000 ]
  mass: 180.947880
- symbol: Bi # 49
  coordinates: [  0.6999241600000000,  0.7184866600000001,  0.9379064000000000 ]
  mass: 208.980400
- symbol: Bi # 50
  coordinates: [  0.8000758400000000,  0.7815133399999999,  0.4379064000000000 ]
  mass: 208.980400
- symbol: Bi # 51
  coordinates: [  0.6999241600000000,  0.2815133400000000,  0.4379064000000000 ]
  mass: 208.980400
- symbol: Bi # 52
  coordinates: [  0.8000758400000000,  0.2184866600000000,  0.9379064000000000 ]
  mass: 208.980400
- symbol: Bi # 53
  coordinates: [  0.1999241600000000,  0.2184866600000000,  0.9379064000000000 ]
  mass: 208.980400
- symbol: Bi # 54
  coordinates: [  0.3000758400000000,  0.2815133400000000,  0.4379064000000000 ]
  mass: 208.980400
- symbol: Bi # 55
  coordinates: [  0.1999241600000000,  0.7815133399999999,  0.4379064000000000 ]
  mass: 208.980400
- symbol: Bi # 56
  coordinates: [  0.3000758400000000,  0.7184866600000001,  0.9379064000000000 ]
  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