Materials id 6709 / Ca3La3(BO3)5 / P6_3mc (186)

Phonon band structure

../../_images/mp-6709-band.png

Phonon DOS

../../_images/mp-6709-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6709-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4656202799999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.2328101399999998,     9.0634930199999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.3404479199999999 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2560699600000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9020235800000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4020235800000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7560699600000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.8020818900000000,  0.1979181100000000,  0.9511484900000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1979181100000000,  0.3958362300000000,  0.4511484900000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.6041637700000000,  0.8020818900000000,  0.4511484900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.3958362300000000,  0.1979181100000000,  0.9511484900000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8020818900000000,  0.6041637700000000,  0.9511484900000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1979181100000000,  0.8020818900000000,  0.4511484900000000 ]
  mass: 10.811000
- symbol: O  # 11
  coordinates: [  0.4102887600000000,  0.8205775300000000,  0.9021263200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5897112400000000,  0.4102887600000000,  0.4021263200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1794224700000000,  0.5897112400000000,  0.9021263200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8205775300000000,  0.4102887600000000,  0.4021263200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5897112400000000,  0.1794224700000000,  0.4021263200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4102887600000000,  0.5897112400000000,  0.9021263200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2265914600000000,  0.7734085400000000,  0.2517670700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7734085400000000,  0.5468170900000000,  0.7517670700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4531829100000000,  0.2265914600000000,  0.7517670700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7734085400000000,  0.2265914600000000,  0.7517670700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5468170900000000,  0.7734085400000000,  0.2517670700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2265914600000000,  0.4531829100000000,  0.2517670700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0708636500000000,  0.3727351000000000,  0.5542855600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3727351000000000,  0.3018714600000000,  0.0542855600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6981285400000000,  0.0708636500000000,  0.0542855600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3018714600000000,  0.9291363500000001,  0.5542855600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6272649000000000,  0.6981285400000000,  0.5542855600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9291363500000001,  0.6272649000000000,  0.0542855600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0708636500000000,  0.6981285400000000,  0.5542855600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3018714600000000,  0.3727351000000000,  0.5542855600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6272649000000000,  0.9291363500000001,  0.5542855600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3727351000000000,  0.0708636500000000,  0.0542855600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9291363500000001,  0.3018714600000000,  0.0542855600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6981285400000000,  0.6272649000000000,  0.0542855600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0761748100000000,  0.9238251900000000,  0.2627328500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9238251900000000,  0.8476504000000000,  0.7627328500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1523496000000000,  0.0761748100000000,  0.7627328500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8476504000000000,  0.9238251900000000,  0.2627328500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0761748100000000,  0.1523496000000000,  0.2627328500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9238251900000000,  0.0761748100000000,  0.7627328500000000 ]
  mass: 15.999400
- symbol: Ca # 41
  coordinates: [  0.4728965600000000,  0.5271034400000000,  0.2382014900000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.5271034400000000,  0.0542068700000000,  0.7382014900000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.9457931300000000,  0.4728965600000000,  0.7382014900000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.0542068700000000,  0.5271034400000000,  0.2382014900000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.4728965600000000,  0.9457931300000000,  0.2382014900000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.5271034400000000,  0.4728965600000000,  0.7382014900000000 ]
  mass: 40.078000
- symbol: La # 47
  coordinates: [  0.1565102300000000,  0.8434897700000000,  0.9183881400000000 ]
  mass: 138.905470
- symbol: La # 48
  coordinates: [  0.8434897700000000,  0.6869795200000000,  0.4183881400000000 ]
  mass: 138.905470
- symbol: La # 49
  coordinates: [  0.3130204800000000,  0.1565102300000000,  0.4183881400000000 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.6869795200000000,  0.8434897700000000,  0.9183881400000000 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.1565102300000000,  0.3130204800000000,  0.9183881400000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.8434897700000000,  0.1565102300000000,  0.4183881400000000 ]
  mass: 138.905470
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

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