Materials id 554364 / MgBeAl4O8 / P6_3mc (186)

Phonon band structure

../../_images/mp-554364-band.png

Phonon DOS

../../_images/mp-554364-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554364-tprops.png

POSCAR.yaml

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

lattice:
- [     5.6186472800000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.8093236500000001,     4.8658912799999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.1848955900000000 ] # c
points:
- symbol: Mg # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8443742300000000 ]
  mass: 24.305000
- symbol: Mg # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5946665900000000 ]
  mass: 24.305000
- symbol: Mg # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0946665900000000 ]
  mass: 24.305000
- symbol: Mg # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3443742300000000 ]
  mass: 24.305000
- symbol: Be # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2815500400000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0455275100000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5455275100000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7815500399999999 ]
  mass: 9.012182
- symbol: Al # 9
  coordinates: [  0.1633956200000000,  0.3267912500000000,  0.1864876700000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.5013193400000000,  0.4986806600000000,  0.9376680600000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.0026386900000000,  0.5013193400000000,  0.4376680600000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.8366043800000000,  0.1633956200000000,  0.6864876700000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0537289100000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3128249400000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.8366043800000000,  0.6732087500000000,  0.6864876700000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.4986806600000000,  0.5013193400000000,  0.4376680600000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.3267912500000000,  0.1633956200000000,  0.6864876700000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.9973613099999999,  0.4986806600000000,  0.9376680600000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.5013193400000000,  0.0026386900000000,  0.9376680600000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.1633956200000000,  0.8366043800000000,  0.1864876700000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5537289100000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8128249400000001 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.4986806600000000,  0.9973613099999999,  0.4376680600000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.6732087500000000,  0.8366043800000000,  0.1864876700000000 ]
  mass: 26.981539
- symbol: O  # 25
  coordinates: [  0.3596963800000000,  0.1798481900000000,  0.5002432400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3680214900000000,  0.1840107400000000,  0.8785718300000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1798481900000000,  0.8201518100000000,  0.0002432400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4905462800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8526082400000000,  0.7052164900000000,  0.1253209800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8786973700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7399612500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3786973700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5062984400000000,  0.4937015600000000,  0.7482959600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6403036200000000,  0.8201518100000000,  0.0002432400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6333597100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1840107400000000,  0.8159892600000000,  0.3785718300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8159892600000000,  0.6319785100000000,  0.8785718300000001 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1473917600000000,  0.8526082400000000,  0.6253209800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1840107400000000,  0.3680214900000000,  0.3785718300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6319785100000000,  0.8159892600000000,  0.3785718300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5062984400000000,  0.0125968800000000,  0.7482959600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8159892600000000,  0.1840107400000000,  0.8785718300000001 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1473917600000000,  0.2947835100000000,  0.6253209800000000 ]
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- symbol: O  # 44
  coordinates: [  0.7052164900000000,  0.8526082400000000,  0.6253209800000000 ]
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- symbol: O  # 45
  coordinates: [  0.2947835100000000,  0.1473917600000000,  0.1253209800000000 ]
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- symbol: O  # 48
  coordinates: [  0.8201518100000000,  0.1798481900000000,  0.5002432400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9905462800000000 ]
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- symbol: O  # 50
  coordinates: [  0.4937015600000000,  0.5062984400000000,  0.2482959600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8201518100000000,  0.6403036200000000,  0.5002432400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1798481900000000,  0.3596963800000000,  0.0002432400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1333597100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9874031200000000,  0.4937015600000000,  0.7482959600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8526082400000000,  0.1473917600000000,  0.1253209800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2399612500000000 ]
  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