Materials id 6738 / Al6B5(O5F)3 / P6_3/m (176)

Phonon band structure

../../_images/mp-6738-band.png

Phonon DOS

../../_images/mp-6738-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6738-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5766168399999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.2883084199999999,     7.4275680599999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.1964638099999991 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5542644200000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4457355800000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9457355800000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0542644200000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.7665982400000000,  0.9977236600000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.9977236600000000,  0.2311254200000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7688745800000000,  0.7665982400000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.2311254200000000,  0.2334017600000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.0022763400000000,  0.7688745800000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.2334017600000000,  0.0022763400000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: O  # 11
  coordinates: [  0.1497333700000000,  0.5890004500000000,  0.4455698200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5607329200000000,  0.1497333700000000,  0.9455698200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4109995500000000,  0.5607329200000000,  0.4455698200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5890004500000000,  0.4392670800000000,  0.9455698200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8502666300000000,  0.4109995500000000,  0.9455698200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4392670800000000,  0.8502666300000000,  0.4455698200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3032409600000000,  0.1864221100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1864221100000000,  0.8831811500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1168188500000000,  0.3032409600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6967590400000000,  0.8135778900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8831811500000000,  0.6967590400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8135778900000000,  0.1168188500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5607329200000000,  0.1497333700000000,  0.5544301800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1497333700000000,  0.5890004500000000,  0.0544301800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4109995500000000,  0.5607329200000000,  0.0544301800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5890004500000000,  0.4392670800000000,  0.5544301800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8502666300000000,  0.4109995500000000,  0.5544301800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4392670800000000,  0.8502666300000000,  0.0544301800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7153936700000000,  0.8041111200000000,  0.8984258200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8041111200000000,  0.0887174600000000,  0.3984258200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9112825400000000,  0.7153936700000000,  0.3984258200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0887174600000000,  0.2846063300000000,  0.8984258200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1958888800000000,  0.9112825400000000,  0.8984258200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2846063300000000,  0.1958888800000000,  0.3984258200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2846063300000000,  0.1958888800000000,  0.1015741800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1958888800000000,  0.9112825400000000,  0.6015741800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0887174600000000,  0.2846063300000000,  0.6015741800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9112825400000000,  0.7153936700000000,  0.1015741800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8041111200000000,  0.0887174600000000,  0.1015741800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7153936700000000,  0.8041111200000000,  0.6015741800000000 ]
  mass: 15.999400
- symbol: F  # 41
  coordinates: [  0.5006663700000000,  0.1129203500000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.1129203500000000,  0.6122539800000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.3877460200000000,  0.5006663700000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.6122539800000000,  0.4993336300000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.8870796500000000,  0.3877460200000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.4993336300000000,  0.8870796500000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: Al # 47
  coordinates: [  0.6478176800000000,  0.9850970200000000,  0.5752230200000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.9850970200000000,  0.3372793500000000,  0.0752230200000000 ]
  mass: 26.981539
- symbol: Al # 49
  coordinates: [  0.6627206500000000,  0.6478176800000000,  0.0752230200000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.3372793500000000,  0.3521823200000000,  0.5752230200000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.0149029800000000,  0.6627206500000000,  0.5752230200000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.3521823200000000,  0.0149029800000000,  0.0752230200000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.3521823200000000,  0.0149029800000000,  0.4247769800000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.0149029800000000,  0.6627206500000000,  0.9247769800000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.3372793500000000,  0.3521823200000000,  0.9247769800000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.6627206500000000,  0.6478176800000000,  0.4247769800000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.9850970200000000,  0.3372793500000000,  0.4247769800000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.6478176800000000,  0.9850970200000000,  0.9247769800000000 ]
  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

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