Materials id 560927 / Y4Al2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-560927-band.png

Phonon DOS

../../_images/mp-560927-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560927-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3008986499999997,     0.0000000000000000,     0.0045924700000000 ] # a
- [     0.0000000000000000,    10.3707487100000009,     0.0000000000000000 ] # b
- [    -3.4760380799999999,     0.0000000000000000,    10.5454561400000006 ] # c
points:
- symbol: Y  # 1
  coordinates: [  0.2238150300000000,  0.5946810000000000,  0.6958146300000000 ]
  mass: 88.905850
- symbol: Y  # 2
  coordinates: [  0.5845619399999999,  0.3839182000000000,  0.9102052700000000 ]
  mass: 88.905850
- symbol: Y  # 3
  coordinates: [  0.0911463600000000,  0.3677075200000000,  0.9413593099999999 ]
  mass: 88.905850
- symbol: Y  # 4
  coordinates: [  0.5845619399999999,  0.1160818000000000,  0.4102052700000000 ]
  mass: 88.905850
- symbol: Y  # 5
  coordinates: [  0.2238150300000000,  0.9053190000000000,  0.1958146300000000 ]
  mass: 88.905850
- symbol: Y  # 6
  coordinates: [  0.7761849700000000,  0.0946810000000000,  0.8041853700000000 ]
  mass: 88.905850
- symbol: Y  # 7
  coordinates: [  0.7332641600000001,  0.6137670200000001,  0.7150340700000000 ]
  mass: 88.905850
- symbol: Y  # 8
  coordinates: [  0.7332641600000001,  0.8862329799999999,  0.2150340700000000 ]
  mass: 88.905850
- symbol: Y  # 9
  coordinates: [  0.2667358400000000,  0.1137670200000000,  0.7849659300000000 ]
  mass: 88.905850
- symbol: Y  # 10
  coordinates: [  0.0911463600000000,  0.1322924800000000,  0.4413593100000000 ]
  mass: 88.905850
- symbol: Y  # 11
  coordinates: [  0.2667358400000000,  0.3862329800000000,  0.2849659300000000 ]
  mass: 88.905850
- symbol: Y  # 12
  coordinates: [  0.9088536400000000,  0.8677075200000000,  0.5586406900000001 ]
  mass: 88.905850
- symbol: Y  # 13
  coordinates: [  0.4154380600000000,  0.8839182000000000,  0.5897947300000000 ]
  mass: 88.905850
- symbol: Y  # 14
  coordinates: [  0.4154380600000000,  0.6160818000000000,  0.0897947300000000 ]
  mass: 88.905850
- symbol: Y  # 15
  coordinates: [  0.7761849700000000,  0.4053190000000000,  0.3041853700000000 ]
  mass: 88.905850
- symbol: Y  # 16
  coordinates: [  0.9088536400000000,  0.6322924800000000,  0.0586406900000000 ]
  mass: 88.905850
- symbol: Al # 17
  coordinates: [  0.4126412300000000,  0.3207824700000000,  0.6144505500000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.5873587700000000,  0.8207824700000000,  0.8855494500000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.5873587700000000,  0.6792175300000000,  0.3855494500000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.9528849700000001,  0.1737837600000000,  0.1233941600000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.0471150300000000,  0.6737837600000000,  0.3766058400000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.0471150300000000,  0.8262162400000000,  0.8766058400000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.9528849700000001,  0.3262162400000000,  0.6233941600000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.4126412300000000,  0.1792175300000000,  0.1144505500000000 ]
  mass: 26.981539
- symbol: O  # 25
  coordinates: [  0.5337283800000000,  0.2709436100000000,  0.2477326700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9758450400000001,  0.2575218200000000,  0.2663514500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9758450400000001,  0.2424781800000000,  0.7663514500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4755846400000000,  0.0229665700000000,  0.1721652200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4662716200000000,  0.7709436100000000,  0.2522673300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1805105100000000,  0.7635771500000000,  0.0238484800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5244153600000000,  0.5229665700000000,  0.3278347800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8191853200000000,  0.7243857100000000,  0.3834149400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0680057900000000,  0.9920991800000000,  0.8589776600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0241549600000000,  0.7424781800000000,  0.7336485500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4755846400000000,  0.4770334300000000,  0.6721652200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0680057900000000,  0.5079008200000000,  0.3589776600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1805105100000000,  0.7364228500000000,  0.5238484799999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1808146800000000,  0.2756142900000000,  0.6165850600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9319942100000000,  0.4920991800000000,  0.6410223400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8342378700000000,  0.4998625000000000,  0.8913912899999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8342378700000000,  0.0001375000000000,  0.3913912900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3861250900000000,  0.2628514600000000,  0.4612980900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9319942100000000,  0.0079008200000000,  0.1410223400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5337283800000000,  0.2290563900000000,  0.7477326700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5244153600000000,  0.9770334300000000,  0.8278347800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4662716200000000,  0.7290563900000000,  0.7522673300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0241549600000000,  0.7575218200000000,  0.2336485500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3108051800000000,  0.9960612400000000,  0.3940250900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1657621300000000,  0.9998625000000000,  0.6086087100000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6891948200000000,  0.0039387600000000,  0.6059749100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3861250900000000,  0.2371485400000000,  0.9612980900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1657621300000000,  0.5001375000000000,  0.1086087100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1808146800000000,  0.2243857100000000,  0.1165850600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8194894900000000,  0.2635771500000000,  0.4761515200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8191853200000000,  0.7756142900000000,  0.8834149400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3108051800000000,  0.5039387600000000,  0.8940250900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6138749100000001,  0.7371485400000000,  0.5387019100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8194894900000000,  0.2364228500000000,  0.9761515200000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6891948200000000,  0.4960612400000000,  0.1059749100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6138749100000001,  0.7628514600000000,  0.0387019100000000 ]
  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