Materials id 23583 / Cs4BiSbCl12 / I4_1/amd (141)

Phonon band structure

../../_images/mp-23583-band.png

Phonon DOS

../../_images/mp-23583-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23583-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4449117499999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.4449117499999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    20.9888343599999985 ] # c
points:
- symbol: Cl # 1
  coordinates: [  0.5000000000000000,  0.2417958800000000,  0.9948614300000000 ]
  mass: 35.453000
- symbol: Cl # 2
  coordinates: [  0.7582041200000000,  0.5000000000000000,  0.0051385700000000 ]
  mass: 35.453000
- symbol: Cl # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8715412000000000 ]
  mass: 35.453000
- symbol: Cl # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1215412000000000 ]
  mass: 35.453000
- symbol: Cl # 5
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8784588000000000 ]
  mass: 35.453000
- symbol: Cl # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6284588000000000 ]
  mass: 35.453000
- symbol: Cl # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1143872800000000 ]
  mass: 35.453000
- symbol: Cl # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8643872800000000 ]
  mass: 35.453000
- symbol: Cl # 9
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6356127200000000 ]
  mass: 35.453000
- symbol: Cl # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8856127200000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.0000000000000000,  0.7699941200000000,  0.0005650500000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.7300058800000000,  0.0000000000000000,  0.7505650500000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.2417958800000000,  0.5000000000000000,  0.0051385700000000 ]
  mass: 35.453000
- symbol: Cl # 14
  coordinates: [  0.5000000000000000,  0.2300058800000000,  0.7494349500000000 ]
  mass: 35.453000
- symbol: Cl # 15
  coordinates: [  0.5000000000000000,  0.7699941200000000,  0.7494349500000000 ]
  mass: 35.453000
- symbol: Cl # 16
  coordinates: [  0.7699941200000000,  0.0000000000000000,  0.9994349500000000 ]
  mass: 35.453000
- symbol: Cl # 17
  coordinates: [  0.2300058800000000,  0.0000000000000000,  0.9994349500000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.0000000000000000,  0.2300058800000000,  0.0005650500000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.2699941200000000,  0.0000000000000000,  0.7505650500000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.2582041200000000,  0.5000000000000000,  0.7448614300000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.7417958800000000,  0.5000000000000000,  0.7448614300000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.0000000000000000,  0.7582041200000000,  0.7551385700000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.0000000000000000,  0.2417958800000000,  0.7551385700000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.5000000000000000,  0.7582041200000000,  0.9948614300000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.0000000000000000,  0.7417958800000000,  0.4948614300000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.2582041200000000,  0.0000000000000000,  0.5051385700000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3715412000000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6215412000000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3784588000000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1284588000000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6143872800000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3643872800000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1356127200000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3856127200000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.5000000000000000,  0.2699941200000000,  0.5005650500000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.2300058800000000,  0.5000000000000000,  0.2505650500000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.7417958800000000,  0.0000000000000000,  0.5051385700000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.0000000000000000,  0.7300058800000000,  0.2494349500000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.0000000000000000,  0.2699941200000000,  0.2494349500000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.2699941200000000,  0.5000000000000000,  0.4994349500000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.7300058800000000,  0.5000000000000000,  0.4994349500000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.5000000000000000,  0.7300058800000000,  0.5005650500000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.7699941200000000,  0.5000000000000000,  0.2505650500000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.7582041200000000,  0.0000000000000000,  0.2448614300000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.2417958800000000,  0.0000000000000000,  0.2448614300000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.5000000000000000,  0.2582041200000000,  0.2551385700000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.5000000000000000,  0.7417958800000000,  0.2551385700000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.0000000000000000,  0.2582041200000000,  0.4948614300000000 ]
  mass: 35.453000
- symbol: Sb # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 121.760000
- symbol: Cs # 53
  coordinates: [  0.2752152500000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.2500000000000000,  0.2752152500000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.2752152500000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.7500000000000000,  0.2752152500000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.7247847500000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.7500000000000000,  0.7247847500000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.7247847500000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.2500000000000000,  0.7247847500000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 61
  coordinates: [  0.7752152500000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 62
  coordinates: [  0.7500000000000000,  0.7752152500000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Cs # 63
  coordinates: [  0.7752152500000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 64
  coordinates: [  0.2500000000000000,  0.7752152500000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Cs # 65
  coordinates: [  0.2247847500000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 66
  coordinates: [  0.2500000000000000,  0.2247847500000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Cs # 67
  coordinates: [  0.2247847500000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 68
  coordinates: [  0.7500000000000000,  0.2247847500000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Bi # 69
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 208.980400
- symbol: Bi # 70
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 208.980400
- symbol: Bi # 71
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 208.980400
- symbol: Bi # 72
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  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

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