Materials id 559759 / CaAlBO4 / Ccc2 (37)

Phonon band structure

../../_images/mp-559759-band.png

Phonon DOS

../../_images/mp-559759-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559759-tprops.png

POSCAR.yaml

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

lattice:
- [     8.2184523800000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.2140769000000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.7593074000000000 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.8573878800000000,  0.0923767800000000,  0.0122144600000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.3573878800000000,  0.4076232200000000,  0.5122144600000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.6426121200000000,  0.4076232200000000,  0.0122144600000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.1426121200000000,  0.0923767800000000,  0.5122144600000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.3573878800000000,  0.5923767800000000,  0.0122144600000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.8573878800000000,  0.9076232200000000,  0.5122144600000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.1426121200000000,  0.9076232200000000,  0.0122144600000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.6426121200000000,  0.5923767800000000,  0.5122144600000000 ]
  mass: 40.078000
- symbol: Al # 9
  coordinates: [  0.9847062400000000,  0.2929257200000000,  0.7390284600000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.5152937600000000,  0.2070742800000000,  0.7390284600000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.4847062400000000,  0.2070742800000000,  0.2390284600000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.0152937600000000,  0.2929257200000000,  0.2390284600000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.4847062400000000,  0.7929257199999999,  0.7390284600000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.0152937600000000,  0.7070742800000001,  0.7390284600000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.9847062400000000,  0.7070742800000001,  0.2390284600000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.5152937600000000,  0.7929257199999999,  0.2390284600000000 ]
  mass: 26.981539
- symbol: B  # 17
  coordinates: [  0.7620744400000000,  0.3896253900000000,  0.4749160800000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2379255600000000,  0.3896253900000000,  0.9749160800000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.2620744400000000,  0.1103746100000000,  0.9749160800000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.7379255600000000,  0.1103746100000000,  0.4749160800000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.2620744400000000,  0.8896253900000000,  0.4749160800000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.7379255600000000,  0.8896253900000000,  0.9749160800000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.7620744400000000,  0.6103746100000000,  0.9749160800000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.2379255600000000,  0.6103746100000000,  0.4749160800000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.3496958800000000,  0.1332353100000000,  0.7781573200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5318369400000000,  0.2685388900000000,  0.9927779799999999 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3088082200000000,  0.1392805600000000,  0.1940020300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1911917800000000,  0.3607194400000000,  0.1940020300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8088082200000000,  0.3607194400000000,  0.6940020300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6911917800000000,  0.1392805600000000,  0.6940020300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4681630600000000,  0.2685388900000000,  0.4927779800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8703513400000000,  0.0573020400000000,  0.4426036500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8496958800000000,  0.3667646900000000,  0.2781573200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9681630600000000,  0.2314611100000000,  0.9927779799999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6296486600000000,  0.4426979600000000,  0.4426036500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0318369400000000,  0.2314611100000000,  0.4927779800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3703513400000000,  0.4426979600000000,  0.9426036500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1503041200000000,  0.3667646900000000,  0.7781573200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6503041200000000,  0.1332353100000000,  0.2781573200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1296486600000000,  0.0573020400000000,  0.9426036500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8496958800000000,  0.6332353100000000,  0.7781573200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0318369400000000,  0.7685388900000000,  0.9927779799999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8088082200000000,  0.6392805600000000,  0.1940020300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6911917800000000,  0.8607194400000000,  0.1940020300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3088082200000000,  0.8607194400000000,  0.6940020300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1911917800000000,  0.6392805600000000,  0.6940020300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9681630600000000,  0.7685388900000000,  0.4927779800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3703513400000000,  0.5573020400000001,  0.4426036500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3496958800000000,  0.8667646900000000,  0.2781573200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4681630600000000,  0.7314611100000000,  0.9927779799999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1296486600000000,  0.9426979599999999,  0.4426036500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5318369400000000,  0.7314611100000000,  0.4927779800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8703513400000000,  0.9426979599999999,  0.9426036500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6503041200000000,  0.8667646900000000,  0.7781573200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1503041200000000,  0.6332353100000000,  0.2781573200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6296486600000000,  0.5573020400000001,  0.9426036500000000 ]
  mass: 15.999400
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