Materials id 561084 / Nd4Al2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-561084-band.png

Phonon DOS

../../_images/mp-561084-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-561084-tprops.png

POSCAR.yaml

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

lattice:
- [     7.7113614000000004,     0.0000000000000000,     0.0019029700000000 ] # a
- [     0.0000000000000000,    10.8410384400000002,     0.0000000000000000 ] # b
- [    -3.7542449800000002,     0.0000000000000000,    10.6699821299999993 ] # c
points:
- symbol: Nd # 1
  coordinates: [  0.6667900700000000,  0.6239171800000000,  0.0720371800000000 ]
  mass: 144.242000
- symbol: Nd # 2
  coordinates: [  0.4763952600000000,  0.6012668000000000,  0.7129296000000001 ]
  mass: 144.242000
- symbol: Nd # 3
  coordinates: [  0.5236047400000000,  0.1012668000000000,  0.7870703999999999 ]
  mass: 144.242000
- symbol: Nd # 4
  coordinates: [  0.8347010900000000,  0.3777146100000000,  0.9116837800000001 ]
  mass: 144.242000
- symbol: Nd # 5
  coordinates: [  0.0264498500000000,  0.0849025600000000,  0.8109033100000000 ]
  mass: 144.242000
- symbol: Nd # 6
  coordinates: [  0.4763952600000000,  0.8987332000000000,  0.2129296000000000 ]
  mass: 144.242000
- symbol: Nd # 7
  coordinates: [  0.3332099300000000,  0.1239171800000000,  0.4279628200000000 ]
  mass: 144.242000
- symbol: Nd # 8
  coordinates: [  0.9735501500000000,  0.9150974400000000,  0.1890966900000000 ]
  mass: 144.242000
- symbol: Nd # 9
  coordinates: [  0.5236047400000000,  0.3987332000000000,  0.2870704000000000 ]
  mass: 144.242000
- symbol: Nd # 10
  coordinates: [  0.1652989100000000,  0.8777146100000000,  0.5883162199999999 ]
  mass: 144.242000
- symbol: Nd # 11
  coordinates: [  0.0264498500000000,  0.4150974400000000,  0.3109033100000000 ]
  mass: 144.242000
- symbol: Nd # 12
  coordinates: [  0.6667900700000000,  0.8760828200000000,  0.5720371800000000 ]
  mass: 144.242000
- symbol: Nd # 13
  coordinates: [  0.8347010900000000,  0.1222853900000000,  0.4116837800000000 ]
  mass: 144.242000
- symbol: Nd # 14
  coordinates: [  0.3332099300000000,  0.3760828200000000,  0.9279628200000000 ]
  mass: 144.242000
- symbol: Nd # 15
  coordinates: [  0.1652989100000000,  0.6222853900000000,  0.0883162200000000 ]
  mass: 144.242000
- symbol: Nd # 16
  coordinates: [  0.9735501500000000,  0.5849025600000000,  0.6890966900000000 ]
  mass: 144.242000
- symbol: Al # 17
  coordinates: [  0.3475950100000000,  0.8097970100000000,  0.8811307600000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.2228102500000000,  0.1924436400000000,  0.1289596600000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.6524049900000000,  0.1902029900000000,  0.1188692400000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.7771897500000000,  0.8075563600000000,  0.8710403400000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.2228102500000000,  0.3075563600000000,  0.6289596600000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.3475950100000000,  0.6902029900000000,  0.3811307600000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.6524049900000000,  0.3097970100000000,  0.6188692400000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.7771897500000000,  0.6924436400000000,  0.3710403400000000 ]
  mass: 26.981539
- symbol: O  # 25
  coordinates: [  0.4316244000000000,  0.9910862499999999,  0.6023893800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9236978400000000,  0.0043109000000000,  0.6061103900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3594069600000000,  0.7281720600000000,  0.5338646000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2175426200000000,  0.7801899900000000,  0.2525078000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4340712500000000,  0.2564218400000000,  0.6167095000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0763021600000000,  0.9956891000000000,  0.3938896100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7824573800000000,  0.2801899900000000,  0.2474922000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6405930399999999,  0.2281720600000000,  0.9661354000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7028375900000000,  0.4617947900000000,  0.6761829200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9212907800000000,  0.7339447800000000,  0.5204871900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5659287500000000,  0.7435781600000000,  0.3832905000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7803103500000000,  0.9633802100000000,  0.8310560400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5659287500000000,  0.7564218400000000,  0.8832905000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4316244000000000,  0.5089137500000001,  0.1023893800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2196896500000000,  0.4633802100000000,  0.6689439600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6405930399999999,  0.2718279400000000,  0.4661354000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4340712500000000,  0.2435781600000000,  0.1167095000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2326587400000000,  0.2781489800000000,  0.2644222700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7673412600000000,  0.7781489800000000,  0.2355777300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0787092200000000,  0.2339447800000000,  0.9795128100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7824573800000000,  0.2198100100000000,  0.7474922000000001 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3594069600000000,  0.7718279400000000,  0.0338646000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0763021600000000,  0.5043109000000000,  0.8938896100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5683756000000000,  0.0089137500000000,  0.3976106200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2971624100000000,  0.9617947900000000,  0.8238170800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0787092200000000,  0.2660552200000000,  0.4795128100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5683756000000000,  0.4910862500000000,  0.8976106200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2971624100000000,  0.5382052100000000,  0.3238170800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2175426200000000,  0.7198100100000000,  0.7525077999999999 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2196896500000000,  0.0366197900000000,  0.1689439600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9236978400000000,  0.4956891000000000,  0.1061103900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9212907800000000,  0.7660552200000000,  0.0204871900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7803103500000000,  0.5366197900000000,  0.3310560400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2326587400000000,  0.2218510200000000,  0.7644222700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7028375900000000,  0.0382052100000000,  0.1761829200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7673412600000000,  0.7218510200000000,  0.7355777300000000 ]
  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
- 57
- 58
- 59
- 60

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