Materials id 15960 / Li5AlO4 / Pbca (61)

Phonon band structure

../../_images/mp-15960-band.png

Phonon DOS

../../_images/mp-15960-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15960-tprops.png

POSCAR.yaml

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

lattice:
- [     8.9192086100000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.0783097900000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0403757500000008 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.8683447700000000,  0.6206584300000000,  0.1469170600000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3683447700000000,  0.8793415700000000,  0.8530829400000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6316552300000000,  0.3793415700000000,  0.6469170600000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1316552300000000,  0.1206584300000000,  0.3530829400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.1316552300000000,  0.3793415700000000,  0.8530829400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.6316552300000000,  0.1206584300000000,  0.1469170600000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3683447700000000,  0.6206584300000000,  0.3530829400000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.8683447700000000,  0.8793415700000000,  0.6469170600000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8326161300000000,  0.8803119100000000,  0.1058400700000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.3326161300000000,  0.6196880900000000,  0.8941599300000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6673838700000000,  0.1196880900000000,  0.6058400700000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.1673838700000000,  0.3803119100000000,  0.3941599300000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1673838700000000,  0.1196880900000000,  0.8941599300000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.6673838700000000,  0.3803119100000000,  0.1058400700000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.3326161300000000,  0.8803119100000000,  0.3941599300000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.8326161300000000,  0.6196880900000000,  0.6058400700000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.9012324100000000,  0.1445594800000000,  0.1269691700000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.4012324100000000,  0.3554405200000000,  0.8730308300000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.5987675900000000,  0.8554405200000000,  0.6269691700000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.8613447600000000,  0.3981281300000000,  0.8861039900000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.0987675900000000,  0.8554405200000000,  0.8730308300000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.5987675900000000,  0.6445594800000000,  0.1269691700000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.4012324100000000,  0.1445594800000000,  0.3730308300000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.9012324100000000,  0.3554405200000000,  0.6269691700000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.8971439100000000,  0.8405714300000000,  0.3814496600000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.3971439100000000,  0.6594285700000000,  0.6185503400000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.6028560900000000,  0.1594285700000000,  0.8814496600000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.1028560900000000,  0.3405714300000000,  0.1185503400000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.1028560900000000,  0.1594285700000000,  0.6185503400000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.6028560900000000,  0.3405714300000000,  0.3814496600000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.3971439100000000,  0.8405714300000000,  0.1185503400000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.8971439100000000,  0.6594285700000000,  0.8814496600000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.8613447600000000,  0.1018718700000000,  0.3861039900000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.3613447600000000,  0.3981281300000000,  0.6138960100000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.6386552400000000,  0.8981281300000000,  0.8861039900000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.1386552400000000,  0.6018718700000000,  0.1138960100000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.1386552400000000,  0.8981281300000000,  0.6138960100000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.6386552400000000,  0.6018718700000000,  0.3861039900000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.3613447600000000,  0.1018718700000000,  0.1138960100000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.0987675900000000,  0.6445594800000000,  0.3730308300000000 ]
  mass: 6.941000
- symbol: O  # 41
  coordinates: [  0.7675872400000000,  0.2565277500000000,  0.2518241500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2675872400000000,  0.2434722500000000,  0.7481758500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7324127600000000,  0.7434722499999999,  0.7518241500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2324127600000000,  0.7565277500000001,  0.2481758500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2324127600000000,  0.7434722499999999,  0.7481758500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7324127600000000,  0.7565277500000001,  0.2518241500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2675872400000000,  0.2565277500000000,  0.2481758500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7675872400000000,  0.2434722500000000,  0.7518241500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7611500900000000,  0.4617958300000000,  0.4859538300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2611500900000000,  0.0382041700000000,  0.5140461700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7388499100000000,  0.5382041700000000,  0.9859538300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2388499100000000,  0.9617958300000000,  0.0140461700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2388499100000000,  0.5382041700000000,  0.5140461700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7388499100000000,  0.9617958300000000,  0.4859538300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2611500900000000,  0.4617958300000000,  0.0140461700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7611500900000000,  0.0382041700000000,  0.9859538300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9999894600000000,  0.2571774800000000,  0.4630982400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4999894600000000,  0.2428225200000000,  0.5369017600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5000105400000000,  0.7428225200000000,  0.9630982400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0000105400000000,  0.7571774800000000,  0.0369017600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0069445300000000,  0.0102047000000000,  0.7519980000000001 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5000105400000000,  0.7571774800000000,  0.4630982400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4999894600000000,  0.2571774800000000,  0.0369017600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9999894600000000,  0.2428225200000000,  0.9630982400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.0069445300000000,  0.4897953000000000,  0.2519980000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.5069445299999999,  0.0102047000000000,  0.7480019999999999 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4930554700000000,  0.5102047000000000,  0.7519980000000001 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9930554700000001,  0.9897953000000000,  0.2480020000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.9930554700000001,  0.5102047000000000,  0.7480019999999999 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.4930554700000000,  0.9897953000000000,  0.2519980000000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.5069445299999999,  0.4897953000000000,  0.2480020000000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.0000105400000000,  0.7428225200000000,  0.5369017600000000 ]
  mass: 15.999400
- symbol: Al # 73
  coordinates: [  0.8841087600000000,  0.3771922100000000,  0.3555985700000000 ]
  mass: 26.981539
- symbol: Al # 74
  coordinates: [  0.3841087600000000,  0.1228077900000000,  0.6444014300000001 ]
  mass: 26.981539
- symbol: Al # 75
  coordinates: [  0.6158912400000000,  0.6228077900000000,  0.8555985699999999 ]
  mass: 26.981539
- symbol: Al # 76
  coordinates: [  0.1158912400000000,  0.8771922100000000,  0.1444014300000000 ]
  mass: 26.981539
- symbol: Al # 77
  coordinates: [  0.1158912400000000,  0.6228077900000000,  0.6444014300000001 ]
  mass: 26.981539
- symbol: Al # 78
  coordinates: [  0.6158912400000000,  0.8771922100000000,  0.3555985700000000 ]
  mass: 26.981539
- symbol: Al # 79
  coordinates: [  0.3841087600000000,  0.3771922100000000,  0.1444014300000000 ]
  mass: 26.981539
- symbol: Al # 80
  coordinates: [  0.8841087600000000,  0.1228077900000000,  0.8555985699999999 ]
  mass: 26.981539
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
- 77
- 78
- 79
- 80

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