Materials id 4867 / CaAl4O7 / bdt

Phonon band structure

../../_images/mp-4867-band.png

Phonon DOS

../../_images/mp-4867-dos.png

Thermal properties at constant volume

../../_images/mp-4867-tprops.png

POSCAR.yaml

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

lattice:
- [    12.8896884200000006,     0.0000000000000000,    -0.0726549300000000 ] # a
- [     0.0000000000000000,     8.9091273700000002,     0.0000000000000000 ] # b
- [    -1.5635162400000000,     0.0000000000000000,     5.2100257000000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1928081300000000,  0.5565361300000000,  0.0743300700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8071918700000000,  0.5565361300000000,  0.4256699300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8071918700000000,  0.4434638700000000,  0.9256699300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1928081300000000,  0.4434638700000000,  0.5743300700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1175051700000000,  0.7461332700000000,  0.6447072500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8824948300000000,  0.7461332700000000,  0.8552927500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8824948300000000,  0.2538667300000000,  0.3552927500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1175051700000000,  0.2538667300000000,  0.1447072500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6143402200000000,  0.4457836500000000,  0.0710000500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3856597800000000,  0.4457836500000000,  0.4289999500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0000000000000000,  0.5343562500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.4656437500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6143402200000000,  0.5542163500000000,  0.5710000500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3856597800000000,  0.5542163500000000,  0.9289999500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6928081300000000,  0.0565361300000000,  0.0743300700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3071918700000000,  0.0565361300000000,  0.4256699300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3071918700000000,  0.9434638700000000,  0.9256699300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6928081300000000,  0.9434638700000000,  0.5743300700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6175051700000000,  0.2461332700000000,  0.6447072500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3824948300000000,  0.2461332700000000,  0.8552927500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3824948300000000,  0.7538667300000000,  0.3552927500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6175051700000000,  0.7538667300000000,  0.1447072500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1143402200000000,  0.9457836500000000,  0.0710000500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8856597800000000,  0.9457836500000000,  0.4289999500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.0343562500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5000000000000000,  0.9656437500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1143402200000000,  0.0542163500000000,  0.5710000500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8856597800000000,  0.0542163500000000,  0.9289999500000000 ]
  mass: 15.999400
- symbol: Al # 29
  coordinates: [  0.1191079500000000,  0.5592718100000000,  0.7341668200000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.8808920500000000,  0.5592718100000000,  0.7658331800000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.8808920500000000,  0.4407281900000000,  0.2658331800000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.1191079500000000,  0.4407281900000000,  0.2341668200000000 ]
  mass: 26.981539
- symbol: Al # 33
  coordinates: [  0.6630081799999999,  0.4135511500000000,  0.8060902100000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.3369918200000000,  0.4135511500000000,  0.6939097900000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.3369918200000000,  0.5864488500000000,  0.1939097900000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.6630081799999999,  0.5864488500000000,  0.3060902100000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.6191079500000000,  0.0592718100000000,  0.7341668200000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.3808920500000000,  0.0592718100000000,  0.7658331800000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.3808920500000000,  0.9407281900000000,  0.2658331800000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.6191079500000000,  0.9407281900000000,  0.2341668200000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.1630081800000000,  0.9135511500000000,  0.8060902100000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.8369918200000001,  0.9135511500000000,  0.6939097900000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.8369918200000001,  0.0864488500000000,  0.1939097900000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.1630081800000000,  0.0864488500000000,  0.3060902100000000 ]
  mass: 26.981539
- symbol: Ca # 45
  coordinates: [  0.0000000000000000,  0.1906771900000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.0000000000000000,  0.8093228099999999,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.5000000000000000,  0.6906771900000001,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.5000000000000000,  0.3093228100000000,  0.2500000000000000 ]
  mass: 40.078000
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

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