Materials id 3281 / Al5BO9 / bdt

Phonon band structure

../../_images/mp-3281-band.png

Phonon DOS

../../_images/mp-3281-dos.png

Thermal properties at constant volume

../../_images/mp-3281-tprops.png

POSCAR.yaml

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

lattice:
- [     5.7092505600000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.0166817199999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.7118855000000002 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.5000000000000000,  0.5150411100000000,  0.7226933600000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.0000000000000000,  0.9849588900000000,  0.2226933600000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.0000000000000000,  0.0150411100000000,  0.7226933600000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.5000000000000000,  0.4849588900000000,  0.2226933600000000 ]
  mass: 10.811000
- symbol: O  # 5
  coordinates: [  0.0000000000000000,  0.8085218900000000,  0.4356063000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5000000000000000,  0.5467315200000000,  0.0933641800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0000000000000000,  0.9532684800000000,  0.5933641800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0000000000000000,  0.5456058200000000,  0.0736708200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5000000000000000,  0.9543941800000000,  0.5736708200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5000000000000000,  0.8317732600000000,  0.3656105200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0000000000000000,  0.6682267400000000,  0.8656105200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7901911500000000,  0.9525407900000000,  0.2872544000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5000000000000000,  0.6914781100000000,  0.9356063000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5000000000000000,  0.8528367700000000,  0.0358381200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2901911500000000,  0.5474592100000000,  0.7872544000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2098088500000000,  0.9525407900000000,  0.2872544000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7098088500000000,  0.5474592100000000,  0.7872544000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2573035500000000,  0.8095768400000000,  0.6987512400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7573035500000000,  0.6904231600000000,  0.1987512400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2426964500000000,  0.6904231600000000,  0.1987512400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7426964500000000,  0.8095768400000000,  0.6987512400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0000000000000000,  0.6471632300000000,  0.5358381200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5000000000000000,  0.3085218900000000,  0.4356063000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0000000000000000,  0.0467315200000000,  0.0933641800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.4532684800000000,  0.5933641800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5000000000000000,  0.0456058200000000,  0.0736708200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.4543941800000000,  0.5736708200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.3317732600000000,  0.3656105200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5000000000000000,  0.1682267400000000,  0.8656105200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2901911500000000,  0.4525407900000000,  0.2872544000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0000000000000000,  0.1914781100000000,  0.9356063000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0000000000000000,  0.3528367700000000,  0.0358381200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7901911500000000,  0.0474592100000000,  0.7872544000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7098088500000000,  0.4525407900000000,  0.2872544000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2098088500000000,  0.0474592100000000,  0.7872544000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7573035500000000,  0.3095768400000000,  0.6987512400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2573035500000000,  0.1904231600000000,  0.1987512400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7426964500000000,  0.1904231600000000,  0.1987512400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2426964500000000,  0.3095768400000000,  0.6987512400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5000000000000000,  0.1471632300000000,  0.5358381200000000 ]
  mass: 15.999400
- symbol: Al # 41
  coordinates: [  0.2518375700000000,  0.8843145100000001,  0.4997156900000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.0000000000000000,  0.7026006800000000,  0.3323140300000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.5000000000000000,  0.7973993200000000,  0.8323140300000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.5000000000000000,  0.9433258900000000,  0.1864342600000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.0000000000000000,  0.5566741100000000,  0.6864342600000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.5000000000000000,  0.7555921100000000,  0.1818257400000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.0000000000000000,  0.7444078900000000,  0.6818257400000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.7518375700000000,  0.6156854899999999,  0.9997156900000000 ]
  mass: 26.981539
- symbol: Al # 49
  coordinates: [  0.7481624300000000,  0.8843145100000001,  0.4997156900000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.2481624300000000,  0.6156854899999999,  0.9997156900000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.7518375700000000,  0.3843145100000000,  0.4997156900000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.5000000000000000,  0.2026006800000000,  0.3323140300000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.0000000000000000,  0.2973993200000000,  0.8323140300000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.0000000000000000,  0.4433258900000000,  0.1864342600000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.5000000000000000,  0.0566741100000000,  0.6864342600000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.0000000000000000,  0.2555921100000000,  0.1818257400000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.5000000000000000,  0.2444078900000000,  0.6818257400000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.2518375700000000,  0.1156854900000000,  0.9997156900000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.2481624300000000,  0.3843145100000000,  0.4997156900000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.7481624300000000,  0.1156854900000000,  0.9997156900000000 ]
  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.

license