Materials id 4202 / BaAl2O4 / bdt

Phonon band structure

../../_images/mp-4202-band.png

Phonon DOS

../../_images/mp-4202-dos.png

Thermal properties at constant volume

../../_images/mp-4202-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4641800499999995,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -5.2320900500000000,     9.0622457500000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.7767731199999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2469746900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7469746900000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2123901400000000,  0.8936171500000000,  0.7577605500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3187729900000000,  0.2123901400000000,  0.2577605500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8936171500000000,  0.6812270100000000,  0.2577605500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1063828500000000,  0.3187729900000000,  0.7577605500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6812270100000000,  0.7876098600000000,  0.7577605500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7876098600000000,  0.1063828500000000,  0.2577605500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3232412700000000,  0.8222744500000000,  0.5032717000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5009668200000000,  0.3232412700000000,  0.0032717000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8222744500000000,  0.4990331800000000,  0.0032717000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1777255500000000,  0.5009668200000000,  0.5032717000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4990331800000000,  0.6767587300000000,  0.5032717000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6767587300000000,  0.1777255500000000,  0.0032717000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6836051500000000,  0.5030921100000000,  0.4883271000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1805130300000000,  0.6836051500000000,  0.9883271000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5030921100000000,  0.8194869700000000,  0.9883271000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4969078900000000,  0.1805130300000000,  0.4883271000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8194869700000000,  0.3163948500000000,  0.4883271000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3163948500000000,  0.4969078900000000,  0.9883271000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3144625900000000,  0.3147910800000000,  0.5493019300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9996715100000000,  0.3144625900000000,  0.0493019300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3147910800000000,  0.0003284900000000,  0.0493019300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6852089200000000,  0.9996715100000000,  0.5493019300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1789443400000000,  0.1754143200000000,  0.9788680900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0035300100000000,  0.1789443400000000,  0.4788680900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1754143200000000,  0.9964699900000000,  0.4788680900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8245856800000000,  0.0035300100000000,  0.9788680900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9964699900000000,  0.8210556600000000,  0.9788680900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8210556600000000,  0.8245856800000000,  0.4788680900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6855374100000000,  0.6852089200000000,  0.0493019300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0003284900000000,  0.6855374100000000,  0.5493019300000000 ]
  mass: 15.999400
- symbol: Al # 33
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0452178500000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5452178500000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4487963400000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9487963400000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.1742712700000000,  0.8469639600000000,  0.9511724700000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.3273073200000000,  0.1742712700000000,  0.4511724700000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.8469639600000000,  0.6726926800000000,  0.4511724700000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.1530360400000000,  0.3273073200000000,  0.9511724700000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.6726926800000000,  0.8257287300000000,  0.9511724700000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.8257287300000000,  0.1530360400000000,  0.4511724700000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.1761181900000000,  0.8454280500000000,  0.5644357800000001 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.3306901300000000,  0.1761181900000000,  0.0644357800000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.8454280500000000,  0.6693098700000000,  0.0644357800000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.1545719500000000,  0.3306901300000000,  0.5644357800000001 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.6693098700000000,  0.8238818100000000,  0.5644357800000001 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.8238818100000000,  0.1545719500000000,  0.0644357800000000 ]
  mass: 26.981539
- symbol: Ba # 49
  coordinates: [  0.5028202100000000,  0.4932352500000000,  0.7584254499999999 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.0095849400000000,  0.5028202100000000,  0.2584254500000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.4932352500000000,  0.9904150600000000,  0.2584254500000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.5067647500000000,  0.0095849400000000,  0.7584254499999999 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.9904150600000000,  0.4971797900000000,  0.7584254499999999 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.4971797900000000,  0.5067647500000000,  0.2584254500000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7453218600000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2453218600000000 ]
  mass: 137.327000
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