Materials id 27540 / Al(HO)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-27540-band.png

Phonon DOS

../../_images/mp-27540-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27540-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6522167799999998,     0.0000000000000000,     0.0191429300000000 ] # a
- [     0.0000000000000000,     4.9982682399999998,     0.0000000000000000 ] # b
- [    -8.2914372499999995,     0.0000000000000000,     9.4285945699999996 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.9699905400000000,  0.6478805100000000,  0.2867085500000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.0300094600000000,  0.1478805100000000,  0.2132914500000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.0300094600000000,  0.3521194900000000,  0.7132914500000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.9699905400000000,  0.8521194900000000,  0.7867085500000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.4896437600000000,  0.2306632400000000,  0.2859000900000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.5103562400000000,  0.7306632400000000,  0.2140999100000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.5103562400000000,  0.7693367600000000,  0.7140999099999999 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.4896437600000000,  0.2693367600000000,  0.7859000900000001 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.0546413500000000,  0.6727476100000001,  0.6116260500000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.9453586500000000,  0.1727476100000000,  0.8883739500000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.2848638500000000,  0.6185296600000000,  0.2875928500000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.7151361500000000,  0.1185296600000000,  0.2124071500000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7151361500000000,  0.3814703400000000,  0.7124071500000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.2848638500000000,  0.8814703400000000,  0.7875928500000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.3204289000000000,  0.0254524100000000,  0.3980102000000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.6795711000000000,  0.5254524100000000,  0.1019898000000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.6795711000000000,  0.9745475900000000,  0.6019898000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.3204289000000000,  0.4745475900000000,  0.8980102000000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.7984771600000000,  0.6399304300000001,  0.3771953800000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.2015228400000000,  0.1399304300000000,  0.1228046200000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.2015228400000000,  0.3600695700000000,  0.6228046200000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.7984771600000000,  0.8600695699999999,  0.8771953800000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.9453586500000000,  0.3272523900000000,  0.3883739500000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.0546413500000000,  0.8272523899999999,  0.1116260500000000 ]
  mass: 1.007940
- symbol: O  # 25
  coordinates: [  0.5915289000000000,  0.2734028400000000,  0.8918939500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4084711000000000,  0.7734028400000000,  0.6081060500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4084711000000000,  0.7265971600000000,  0.1081060500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5915289000000000,  0.2265971600000000,  0.3918939500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0625987100000000,  0.8686212900000000,  0.8928975600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9374012900000001,  0.3686212900000000,  0.6071024400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9374012900000001,  0.1313787100000000,  0.1071024400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0625987100000000,  0.6313787100000000,  0.3928975600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0905149400000000,  0.8613385500000000,  0.6095991500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9094850600000000,  0.3613385500000000,  0.8904008500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3872681700000000,  0.6410072300000000,  0.3928413500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6127318300000000,  0.1410072300000000,  0.1071586500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6127318300000000,  0.3589927700000000,  0.6071586500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3872681700000000,  0.8589927700000000,  0.8928413500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2223423100000000,  0.1401174500000000,  0.3932037600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7776576900000000,  0.6401174500000000,  0.1067962400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7776576900000000,  0.8598825500000000,  0.6067962400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2223423100000000,  0.3598825500000000,  0.8932037600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7048610700000000,  0.7260265900000000,  0.3855389100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2951389300000000,  0.2260265900000000,  0.1144610900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2951389300000000,  0.2739734100000000,  0.6144610900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7048610700000000,  0.7739734100000000,  0.8855389100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9094850600000000,  0.1386614500000000,  0.3904008500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0905149400000000,  0.6386614500000000,  0.1095991500000000 ]
  mass: 15.999400
- symbol: Al # 49
  coordinates: [  0.6619161900000000,  0.5332899200000000,  0.4981016800000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.3380838100000000,  0.0332899200000000,  0.0018983200000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.3380838100000000,  0.4667100800000000,  0.5018983200000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.6619161900000000,  0.9667100800000000,  0.9981016800000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.8324915899999999,  0.0423793500000000,  0.4982625500000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.1675084100000000,  0.5423793500000000,  0.0017374500000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.1675084100000000,  0.9576206500000000,  0.5017374500000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.8324915899999999,  0.4576206500000000,  0.9982625500000000 ]
  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

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