Materials id 6995 / SrAl12O19 / P6_3/mmc (194)

Phonon band structure

../../_images/mp-6995-band.png

Phonon DOS

../../_images/mp-6995-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6995-tprops.png

POSCAR.yaml

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

lattice:
- [     5.5879276300000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.7939638100000002,     4.8392872799999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.9198523600000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5023758400000000,  0.4976241600000000,  0.3515367900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5023758400000000,  0.0047516600000000,  0.3515367900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9952483400000000,  0.4976241600000000,  0.3515367900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0047516600000000,  0.5023758400000000,  0.8515367900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4976241600000000,  0.9952483400000000,  0.6484632100000000 ]
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- symbol: O  # 6
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- symbol: O  # 7
  coordinates: [  0.4976241600000000,  0.9952483400000000,  0.8515367900000000 ]
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- symbol: O  # 8
  coordinates: [  0.5023758400000000,  0.4976241600000000,  0.1484632100000000 ]
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- symbol: O  # 9
  coordinates: [  0.9952483400000000,  0.4976241600000000,  0.1484632100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0047516600000000,  0.5023758400000000,  0.6484632100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4976241600000000,  0.5023758400000000,  0.6484632100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5023758400000000,  0.0047516600000000,  0.1484632100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1544837300000000,  0.8455162700000000,  0.4477787300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1544837300000000,  0.3089674700000000,  0.4477787300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6910325300000000,  0.8455162700000000,  0.4477787300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6359385200000000,  0.8179692600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3089674700000000,  0.1544837300000000,  0.9477787300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8455162700000000,  0.1544837300000000,  0.9477787300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8455162700000000,  0.6910325300000000,  0.9477787300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1544837300000000,  0.8455162700000000,  0.0522212700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6910325300000000,  0.8455162700000000,  0.0522212700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3089674700000000,  0.1544837300000000,  0.5522212700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8455162700000000,  0.1544837300000000,  0.5522212700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1544837300000000,  0.3089674700000000,  0.0522212700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8179692600000000,  0.6359385200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1820307400000000,  0.8179692600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1502580500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6502580500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8497419500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3497419500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9457727700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4457727700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0542272300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5542272300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1820307400000000,  0.3640614800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8179692600000000,  0.1820307400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3640614800000000,  0.1820307400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8455162700000000,  0.6910325300000000,  0.5522212700000000 ]
  mass: 15.999400
- symbol: Al # 39
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3092692400000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8092692400000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6907307600000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1907307600000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.1681004400000000,  0.8318995600000000,  0.6089482899999999 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.1681004400000000,  0.3362008800000000,  0.6089482899999999 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.6637991200000000,  0.8318995600000000,  0.6089482899999999 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.3362008800000000,  0.1681004400000000,  0.1089482900000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.8318995600000000,  0.6637991200000000,  0.3910517100000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.8318995600000000,  0.1681004400000000,  0.1089482900000000 ]
  mass: 26.981539
- symbol: Al # 49
  coordinates: [  0.8318995600000000,  0.6637991200000000,  0.1089482900000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.1681004400000000,  0.8318995600000000,  0.8910517100000001 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.6637991200000000,  0.8318995600000000,  0.8910517100000001 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.3362008800000000,  0.1681004400000000,  0.3910517100000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.8318995600000000,  0.1681004400000000,  0.3910517100000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.1681004400000000,  0.3362008800000000,  0.8910517100000001 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4712512800000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9712512800000001 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5287487199999999 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0287487200000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Sr # 63
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2500000000000000 ]
  mass: 87.620000
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

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