Materials id 530399 / LiAl5O8 / P4_332 (212)

Phonon band structure

../../_images/mp-530399-band.png

Phonon DOS

../../_images/mp-530399-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530399-tprops.png

POSCAR.yaml

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

lattice:
- [     7.9215577799999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.9215577799999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.9215577799999997 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.9977045100000000,  0.9977045100000000,  0.9977045100000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.0022954900000000,  0.4977045100000000,  0.5022954900000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.1187810100000000,  0.6250000000000000,  0.1312189900000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.1250000000000000,  0.3687810100000000,  0.8812189900000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.1312189900000000,  0.1187810100000000,  0.6250000000000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.2477045100000000,  0.7477045100000000,  0.7522954900000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.2522954900000000,  0.2522954900000000,  0.2522954900000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.3687810100000000,  0.8812189900000000,  0.1250000000000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.3750000000000000,  0.6312189900000000,  0.3812189900000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.3812189900000000,  0.3750000000000000,  0.6312189900000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.4977045100000000,  0.5022954900000000,  0.0022954900000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.5022954900000000,  0.0022954900000000,  0.4977045100000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.6187810100000000,  0.8750000000000000,  0.8687810100000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.6250000000000000,  0.1312189900000000,  0.1187810100000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.6312189900000000,  0.3812189900000000,  0.3750000000000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.7477045100000000,  0.7522954900000000,  0.2477045100000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.7522954900000000,  0.2477045100000000,  0.7477045100000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.8687810100000000,  0.6187810100000000,  0.8750000000000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.8750000000000000,  0.8687810100000000,  0.6187810100000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.8812189900000000,  0.1250000000000000,  0.3687810100000000 ]
  mass: 26.981539
- symbol: Li # 21
  coordinates: [  0.1250000000000000,  0.8750000000000000,  0.3750000000000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.3750000000000000,  0.1250000000000000,  0.8750000000000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.6250000000000000,  0.6250000000000000,  0.6250000000000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.8750000000000000,  0.3750000000000000,  0.1250000000000000 ]
  mass: 6.941000
- symbol: O  # 25
  coordinates: [  0.6145197800000000,  0.8854802200000000,  0.1145197800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6152086900000000,  0.6150541899999999,  0.3677741100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8645197800000000,  0.8645197800000000,  0.8645197800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8652086900000000,  0.1177741100000000,  0.1349458100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8677741100000000,  0.8847913100000000,  0.3849458100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8849458100000001,  0.6322258900000000,  0.1152086900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1145197800000000,  0.6145197800000000,  0.8854802200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1150541900000000,  0.1322258900000000,  0.3847913100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1152086900000000,  0.8849458100000001,  0.6322258900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1177741100000000,  0.1349458100000000,  0.8652086900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1322258900000000,  0.3847913100000000,  0.1150541900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1349458100000000,  0.8652086900000000,  0.1177741100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3645197800000000,  0.6354802200000000,  0.1354802200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3650541900000000,  0.1347913100000000,  0.6177741100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3652086900000000,  0.3822258900000000,  0.8650541899999999 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3677741100000000,  0.6152086900000000,  0.6150541899999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3822258900000000,  0.8650541899999999,  0.3652086900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3847913100000000,  0.1150541900000000,  0.1322258900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3849458100000000,  0.8677741100000000,  0.8847913100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3854802200000000,  0.3854802200000000,  0.3854802200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6150541899999999,  0.3677741100000000,  0.6152086900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6177741100000000,  0.3650541900000000,  0.1347913100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6322258900000000,  0.1152086900000000,  0.8849458100000001 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6347913100000000,  0.8822258900000000,  0.6349458100000001 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6349458100000001,  0.6347913100000000,  0.8822258900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6354802200000000,  0.1354802200000000,  0.3645197800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8650541899999999,  0.3652086900000000,  0.3822258900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8822258900000000,  0.6349458100000001,  0.6347913100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8847913100000000,  0.3849458100000000,  0.8677741100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8854802200000000,  0.1145197800000000,  0.6145197800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1347913100000000,  0.6177741100000000,  0.3650541900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1354802200000000,  0.3645197800000000,  0.6354802200000000 ]
  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