Materials id 13614 / Rb2Be3Cd2F12 / P2_13 (198)

Phonon band structure

../../_images/mp-13614-band.png

Phonon DOS

../../_images/mp-13614-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13614-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4474010499999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.4474010499999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4474010499999999 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.6246367700000000,  0.4746883800000000,  0.2612637000000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.8753632300000000,  0.5253116200000000,  0.7612637000000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.3753632300000000,  0.9746883800000000,  0.2387363000000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.1246367700000000,  0.0253116200000000,  0.7387363000000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.9746883800000000,  0.2387363000000000,  0.3753632300000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.7387363000000000,  0.1246367700000000,  0.0253116200000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.2387363000000000,  0.3753632300000000,  0.9746883800000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.5253116200000000,  0.7612637000000000,  0.8753632300000000 ]
  mass: 9.012182
- symbol: Be # 9
  coordinates: [  0.7612637000000000,  0.8753632300000000,  0.5253116200000000 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.0253116200000000,  0.7387363000000000,  0.1246367700000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.4746883800000000,  0.2612637000000000,  0.6246367700000000 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.2612637000000000,  0.6246367700000000,  0.4746883800000000 ]
  mass: 9.012182
- symbol: F  # 13
  coordinates: [  0.3985172600000000,  0.6686746800000000,  0.5093594500000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.4309301500000000,  0.8366322100000000,  0.2439384400000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.0690698500000000,  0.1633677900000000,  0.7439384400000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.8366322100000000,  0.2439384400000000,  0.4309301500000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.9763426900000000,  0.4284818300000000,  0.7108478800000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.5236573100000000,  0.5715181700000000,  0.2108478800000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.2108478800000000,  0.5236573100000000,  0.5715181700000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.5715181700000000,  0.2108478800000000,  0.5236573100000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.9284818300000000,  0.7891521200000000,  0.0236573100000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.7108478800000000,  0.9763426900000000,  0.4284818300000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.4284818300000000,  0.7108478800000000,  0.9763426900000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.2891521200000000,  0.4763426900000000,  0.0715181700000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7891521200000000,  0.0236573100000000,  0.9284818300000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.0715181700000000,  0.2891521200000000,  0.4763426900000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.0236573100000000,  0.9284818300000000,  0.7891521200000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.4763426900000000,  0.0715181700000000,  0.2891521200000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.6686746800000000,  0.5093594500000000,  0.3985172600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9309301500000000,  0.6633677900000000,  0.7560615600000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5093594500000000,  0.3985172600000000,  0.6686746800000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.9906405500000000,  0.6014827400000000,  0.1686746800000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.8985172600000000,  0.8313253200000000,  0.4906405500000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.4906405500000000,  0.8985172600000000,  0.8313253200000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.1014827400000000,  0.3313253200000000,  0.0093594500000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.6014827400000000,  0.1686746800000000,  0.9906405500000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0093594500000000,  0.1014827400000000,  0.3313253200000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.1686746800000000,  0.9906405500000000,  0.6014827400000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.3313253200000000,  0.0093594500000000,  0.1014827400000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.8313253200000000,  0.4906405500000000,  0.8985172600000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7399518300000000,  0.4873029900000000,  0.1681891600000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.1681891600000000,  0.7399518300000000,  0.4873029900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.4873029900000000,  0.1681891600000000,  0.7399518300000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.0126970100000000,  0.8318108400000001,  0.2399518300000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.6681891599999999,  0.7600481700000000,  0.5126970100000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.5126970100000000,  0.6681891599999999,  0.7600481700000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.3318108400000000,  0.2600481700000000,  0.9873029900000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8318108400000001,  0.2399518300000000,  0.0126970100000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.9873029900000000,  0.3318108400000000,  0.2600481700000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.2399518300000000,  0.0126970100000000,  0.8318108400000001 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.2600481700000000,  0.9873029900000000,  0.3318108400000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.7600481700000000,  0.5126970100000000,  0.6681891599999999 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.5690698500000000,  0.3366322100000000,  0.2560615600000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.2560615600000000,  0.5690698500000000,  0.3366322100000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.3366322100000000,  0.2560615600000000,  0.5690698500000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.1633677900000000,  0.7439384400000000,  0.0690698500000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.7560615600000000,  0.9309301500000000,  0.6633677900000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.7439384400000000,  0.0690698500000000,  0.1633677900000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.2439384400000000,  0.4309301500000000,  0.8366322100000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.6633677900000000,  0.7560615600000000,  0.9309301500000000 ]
  mass: 18.998403
- symbol: Rb # 61
  coordinates: [  0.0552604700000000,  0.0552604700000000,  0.0552604700000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.4447395300000000,  0.9447395300000000,  0.5552604700000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.5552604700000000,  0.4447395300000000,  0.9447395300000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.9447395300000000,  0.5552604700000000,  0.4447395300000000 ]
  mass: 85.467800
- symbol: Rb # 65
  coordinates: [  0.2945648700000000,  0.2945648700000000,  0.2945648700000000 ]
  mass: 85.467800
- symbol: Rb # 66
  coordinates: [  0.2054351300000000,  0.7054351300000000,  0.7945648700000000 ]
  mass: 85.467800
- symbol: Rb # 67
  coordinates: [  0.7945648700000000,  0.2054351300000000,  0.7054351300000000 ]
  mass: 85.467800
- symbol: Rb # 68
  coordinates: [  0.7054351300000000,  0.7945648700000000,  0.2054351300000000 ]
  mass: 85.467800
- symbol: Cd # 69
  coordinates: [  0.5780901600000000,  0.5780901600000000,  0.5780901600000000 ]
  mass: 112.411000
- symbol: Cd # 70
  coordinates: [  0.9219098400000000,  0.4219098400000000,  0.0780901600000000 ]
  mass: 112.411000
- symbol: Cd # 71
  coordinates: [  0.0780901600000000,  0.9219098400000000,  0.4219098400000000 ]
  mass: 112.411000
- symbol: Cd # 72
  coordinates: [  0.4219098400000000,  0.0780901600000000,  0.9219098400000000 ]
  mass: 112.411000
- symbol: Cd # 73
  coordinates: [  0.8360905400000000,  0.8360905400000000,  0.8360905400000000 ]
  mass: 112.411000
- symbol: Cd # 74
  coordinates: [  0.6639094600000000,  0.1639094600000000,  0.3360905400000000 ]
  mass: 112.411000
- symbol: Cd # 75
  coordinates: [  0.3360905400000000,  0.6639094600000000,  0.1639094600000000 ]
  mass: 112.411000
- symbol: Cd # 76
  coordinates: [  0.1639094600000000,  0.3360905400000000,  0.6639094600000000 ]
  mass: 112.411000
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