Materials id 31096 / Li3AlH6 / R-3 (148)

Phonon band structure

../../_images/mp-31096-band.png

Phonon DOS

../../_images/mp-31096-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31096-tprops.png

POSCAR.yaml

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

lattice:
- [     7.9463447000000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.9731723500000000,     6.8817363699999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.3625414300000003 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.8511752500000000,  0.4948329500000000,  0.4465374900000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.1488247500000000,  0.5051670500000000,  0.5534625100000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.1722546900000000,  0.9759516800000000,  0.3997110800000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.0240483200000000,  0.1963030100000000,  0.3997110800000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.8036969900000001,  0.8277453100000000,  0.3997110800000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.8277453100000000,  0.0240483200000000,  0.6002889200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.9759516800000000,  0.8036969900000001,  0.6002889200000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.1963030100000000,  0.1722546900000000,  0.6002889200000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.4948329500000000,  0.6436577100000000,  0.5534625100000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.6436577100000000,  0.1488247500000000,  0.4465374900000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.5051670500000000,  0.3563422900000000,  0.4465374900000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.3563422900000000,  0.8511752500000000,  0.5534625100000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.5178419200000000,  0.8281662800000000,  0.7798708300000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.8154914200000000,  0.8385003800000000,  0.8867958400000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.8389213599999999,  0.3092850100000000,  0.7330444100000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.6907149900000000,  0.5296363500000000,  0.7330444100000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.4703636500000000,  0.1610786400000000,  0.7330444100000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.4944119700000000,  0.3573816500000000,  0.9336222500000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.6426183500000000,  0.1370303200000000,  0.9336222500000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.8629696800000000,  0.5055880300000000,  0.9336222500000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.1614996200000000,  0.9769910400000000,  0.8867958400000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.3103243700000000,  0.4821580800000000,  0.7798708300000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.1718337200000000,  0.6896756300000000,  0.7798708300000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.0230089600000000,  0.1845085800000000,  0.8867958400000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.1845085800000000,  0.1614996200000000,  0.1132041600000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.4821580800000000,  0.1718337200000000,  0.2201291700000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.5055880300000000,  0.6426183500000000,  0.0663777500000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.3573816500000000,  0.8629696800000000,  0.0663777500000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.1370303200000000,  0.4944119700000000,  0.0663777500000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.1610786400000000,  0.6907149900000000,  0.2669555900000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.3092850100000000,  0.4703636500000000,  0.2669555900000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.5296363500000000,  0.8389213599999999,  0.2669555900000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.8281662800000000,  0.3103243700000000,  0.2201291700000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.9769910400000000,  0.8154914200000000,  0.1132041600000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.8385003800000000,  0.0230089600000000,  0.1132041600000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.6896756300000000,  0.5178419200000000,  0.2201291700000000 ]
  mass: 1.007940
- symbol: Li # 37
  coordinates: [  0.6022304500000000,  0.8916836299999999,  0.4597854200000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.1083163700000000,  0.7105468200000000,  0.4597854200000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.3977695500000000,  0.1083163700000000,  0.5402145800000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.8916836299999999,  0.2894531800000000,  0.5402145800000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.2894531800000000,  0.3977695500000000,  0.4597854200000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.7105468200000000,  0.6022304500000000,  0.5402145800000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.2688971200000000,  0.2250169600000000,  0.7931187600000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.7749830400000000,  0.0438801600000000,  0.7931187600000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.0644362200000000,  0.4416497000000000,  0.8735479100000000 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.5583503000000000,  0.6227865100000000,  0.8735479100000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.9561198400000001,  0.7311028800000000,  0.7931187600000000 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.3772134900000000,  0.9355637800000000,  0.8735479100000000 ]
  mass: 6.941000
- symbol: Li # 49
  coordinates: [  0.9355637800000000,  0.5583503000000000,  0.1264520900000000 ]
  mass: 6.941000
- symbol: Li # 50
  coordinates: [  0.4416497000000000,  0.3772134900000000,  0.1264520900000000 ]
  mass: 6.941000
- symbol: Li # 51
  coordinates: [  0.7311028800000000,  0.7749830400000000,  0.2068812400000000 ]
  mass: 6.941000
- symbol: Li # 52
  coordinates: [  0.2250169600000000,  0.9561198400000001,  0.2068812400000000 ]
  mass: 6.941000
- symbol: Li # 53
  coordinates: [  0.6227865100000000,  0.0644362200000000,  0.1264520900000000 ]
  mass: 6.941000
- symbol: Li # 54
  coordinates: [  0.0438801600000000,  0.2688971200000000,  0.2068812400000000 ]
  mass: 6.941000
- symbol: Al # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 26.981539
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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