Materials id 570121 / Ba11(CdSb2)6 / C2/m (12)

Phonon band structure

../../_images/mp-570121-band.png

Phonon DOS

../../_images/mp-570121-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-570121-tprops.png

POSCAR.yaml

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

lattice:
- [    35.1864127199999999,     0.0000000000000000,     0.0163784500000000 ] # a
- [     0.0000000000000000,     4.8947213899999999,     0.0000000000000000 ] # b
- [    -5.5051090299999998,     0.0000000000000000,    11.8846345099999997 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.1133852200000000,  0.0000000000000000,  0.7174916500000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.1262375400000000,  0.0000000000000000,  0.2320404900000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.0184140700000000,  0.0000000000000000,  0.3576742100000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.2799709000000000,  0.0000000000000000,  0.4256083500000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.1992265900000000,  0.0000000000000000,  0.0510235100000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.3007734100000000,  0.5000000000000000,  0.9489764900000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.3866147800000000,  0.5000000000000000,  0.2825083500000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.3737624600000000,  0.5000000000000000,  0.7679595100000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.4815859300000000,  0.5000000000000000,  0.6423257900000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.2200291000000000,  0.5000000000000000,  0.5743916500000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.6133852200000000,  0.5000000000000000,  0.7174916500000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.6262375400000000,  0.5000000000000000,  0.2320404900000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.5184140699999999,  0.5000000000000000,  0.3576742100000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.7799709000000000,  0.5000000000000000,  0.4256083500000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.6992265900000000,  0.5000000000000000,  0.0510235100000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.8007734100000000,  0.0000000000000000,  0.9489764900000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.8866147800000000,  0.0000000000000000,  0.2825083500000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.8737624600000000,  0.0000000000000000,  0.7679595100000000 ]
  mass: 137.327000
- symbol: Ba # 21
  coordinates: [  0.9815859300000001,  0.0000000000000000,  0.6423257900000000 ]
  mass: 137.327000
- symbol: Ba # 22
  coordinates: [  0.7200291000000000,  0.0000000000000000,  0.5743916500000000 ]
  mass: 137.327000
- symbol: Cd # 23
  coordinates: [  0.3999738200000000,  0.0000000000000000,  0.5443677099999999 ]
  mass: 112.411000
- symbol: Cd # 24
  coordinates: [  0.2817259400000000,  0.5000000000000000,  0.2348390900000000 ]
  mass: 112.411000
- symbol: Cd # 25
  coordinates: [  0.0456423600000000,  0.5000000000000000,  0.8465974900000000 ]
  mass: 112.411000
- symbol: Cd # 26
  coordinates: [  0.2182740600000000,  0.0000000000000000,  0.7651609100000000 ]
  mass: 112.411000
- symbol: Cd # 27
  coordinates: [  0.4543576400000000,  0.0000000000000000,  0.1534025100000000 ]
  mass: 112.411000
- symbol: Cd # 28
  coordinates: [  0.1000261800000000,  0.5000000000000000,  0.4556322900000000 ]
  mass: 112.411000
- symbol: Cd # 29
  coordinates: [  0.8999738200000000,  0.5000000000000000,  0.5443677099999999 ]
  mass: 112.411000
- symbol: Cd # 30
  coordinates: [  0.7817259400000000,  0.0000000000000000,  0.2348390900000000 ]
  mass: 112.411000
- symbol: Cd # 31
  coordinates: [  0.5456423600000000,  0.0000000000000000,  0.8465974900000000 ]
  mass: 112.411000
- symbol: Cd # 32
  coordinates: [  0.7182740600000000,  0.5000000000000000,  0.7651609100000000 ]
  mass: 112.411000
- symbol: Cd # 33
  coordinates: [  0.9543576400000000,  0.5000000000000000,  0.1534025100000000 ]
  mass: 112.411000
- symbol: Cd # 34
  coordinates: [  0.6000261800000000,  0.0000000000000000,  0.4556322900000000 ]
  mass: 112.411000
- symbol: Sb # 35
  coordinates: [  0.4531405900000000,  0.0000000000000000,  0.7854947400000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.3075556300000000,  0.0000000000000000,  0.1587788100000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.1924443700000000,  0.5000000000000000,  0.8412211900000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.4139241400000000,  0.5000000000000000,  0.0634260300000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.1479088100000000,  0.0000000000000000,  0.5124069500000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.0468594100000000,  0.5000000000000000,  0.2145052600000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.2059893800000000,  0.5000000000000000,  0.2682742400000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.4577734300000000,  0.0000000000000000,  0.4201297800000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.0422265700000000,  0.5000000000000000,  0.5798702200000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.3520911900000000,  0.5000000000000000,  0.4875930500000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.0860758600000000,  0.0000000000000000,  0.9365739700000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.2940106200000000,  0.0000000000000000,  0.7317257600000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.9531405900000000,  0.5000000000000000,  0.7854947400000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.8075556300000000,  0.5000000000000000,  0.1587788100000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.6924443700000000,  0.0000000000000000,  0.8412211900000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.9139241400000000,  0.0000000000000000,  0.0634260300000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.6479088100000000,  0.5000000000000000,  0.5124069500000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.5468594100000000,  0.0000000000000000,  0.2145052600000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.7059893800000000,  0.0000000000000000,  0.2682742400000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.9577734300000000,  0.5000000000000000,  0.4201297800000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.5422265700000000,  0.0000000000000000,  0.5798702200000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.8520911900000000,  0.0000000000000000,  0.4875930500000000 ]
  mass: 121.760000
- symbol: Sb # 57
  coordinates: [  0.5860758600000000,  0.5000000000000000,  0.9365739700000000 ]
  mass: 121.760000
- symbol: Sb # 58
  coordinates: [  0.7940106200000000,  0.5000000000000000,  0.7317257600000000 ]
  mass: 121.760000
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

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