Materials id 6062 / YAl3(BO3)4 / bdt

Phonon band structure

../../_images/mp-6062-band.png

Phonon DOS

../../_images/mp-6062-dos.png

Thermal properties at constant volume

../../_images/mp-6062-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3059077400000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.6529538700000002,     8.0591524999999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.2011976400000002 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.0000000000000000,  0.4433703400000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.5566296600000000,  0.5566296600000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.4433703400000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.6666666700000000,  0.7767036700000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2232963300000000,  0.8899629900000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1100370100000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.3333333300000000,  0.1100370100000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.8899629900000000,  0.2232963300000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.7767036700000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 10.811000
- symbol: O  # 13
  coordinates: [  0.1501135200000000,  0.4504490000000000,  0.4791981400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4504490000000000,  0.1501135200000000,  0.5208018599999999 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6996645200000000,  0.5495510000000000,  0.5208018599999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8498864800000000,  0.3003354800000000,  0.5208018599999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8510246100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1489753900000000,  0.1489753900000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0000000000000000,  0.8510246100000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5919304700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4080695300000000,  0.4080695300000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0000000000000000,  0.5919304700000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3003354800000000,  0.8498864800000000,  0.4791981400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5495510000000000,  0.6996645200000000,  0.4791981400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8167801900000000,  0.7837823400000000,  0.8125314700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1171156700000000,  0.4834468600000000,  0.8541352000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3663311900000000,  0.8828843300000000,  0.8541352000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5165531400000000,  0.6336688100000000,  0.8541352000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5176912800000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8156420500000000,  0.4823087200000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6666666700000000,  0.1843579500000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2585971400000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0747361900000000,  0.7414028600000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6666666700000000,  0.9252638100000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9670021500000000,  0.1832198100000000,  0.8125314700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2162176600000000,  0.0329978500000000,  0.8125314700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4834468600000000,  0.1171156700000000,  0.1458648000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7837823400000000,  0.8167801900000000,  0.1874685300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0329978500000000,  0.2162176600000000,  0.1874685300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1832198100000000,  0.9670021500000000,  0.1874685300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1843579500000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4823087200000000,  0.8156420500000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3333333300000000,  0.5176912800000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9252638100000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7414028600000000,  0.0747361900000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3333333300000000,  0.2585971400000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6336688100000000,  0.5165531400000000,  0.1458648000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8828843300000000,  0.3663311900000000,  0.1458648000000000 ]
  mass: 15.999400
- symbol: Al # 49
  coordinates: [  0.3333333300000000,  0.2222462000000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.7777538000000001,  0.1110871300000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.2222462000000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.0000000000000000,  0.5555795300000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.4444204700000000,  0.4444204700000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.8889128700000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.6666666700000000,  0.8889128700000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.1110871300000000,  0.7777538000000001,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.5555795300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Y  # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 88.905850
- symbol: Y  # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 88.905850
- symbol: Y  # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 88.905850
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.

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