Materials id 3788 / SrAl4O7 / bdt

Phonon band structure

../../_images/mp-3788-band.png

Phonon DOS

../../_images/mp-3788-dos.png

Thermal properties at constant volume

../../_images/mp-3788-tprops.png

POSCAR.yaml

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

lattice:
- [    13.0922560699999995,     0.0000000000000000,    -0.0442791000000000 ] # a
- [     0.0000000000000000,     9.0503278999999992,     0.0000000000000000 ] # b
- [    -1.5641736799999999,     0.0000000000000000,     5.3240336099999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3095909600000000,  0.0551088300000000,  0.9075116100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6904090400000000,  0.0551088300000000,  0.5924883900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6904090400000000,  0.9448911700000000,  0.0924883900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3095909600000000,  0.9448911700000000,  0.4075116100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3762190800000000,  0.2414973800000000,  0.3335436500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6237809200000000,  0.2414973800000000,  0.1664563500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6237809200000000,  0.7585026200000000,  0.6664563500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3762190800000000,  0.7585026200000000,  0.8335436500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8820044300000000,  0.9611543400000000,  0.9533202100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1179955700000000,  0.9611543400000000,  0.5466797900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5000000000000000,  0.0281547000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5000000000000000,  0.9718453000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8820044300000000,  0.0388456600000000,  0.4533202100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1179955700000000,  0.0388456600000000,  0.0466797900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8095909600000000,  0.5551088300000000,  0.9075116100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1904090400000000,  0.5551088300000000,  0.5924883900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1904090400000000,  0.4448911700000000,  0.0924883900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8095909600000000,  0.4448911700000000,  0.4075116100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8762190800000000,  0.7414973800000000,  0.3335436500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1237809200000000,  0.7414973800000000,  0.1664563500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1237809200000000,  0.2585026200000000,  0.6664563500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8762190800000000,  0.2585026200000000,  0.8335436500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3820044300000000,  0.4611543400000000,  0.9533202100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6179955700000000,  0.4611543400000000,  0.5466797900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0000000000000000,  0.5281547000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.4718453000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3820044300000000,  0.5388456600000000,  0.4533202100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6179955700000000,  0.5388456600000000,  0.0466797900000000 ]
  mass: 15.999400
- symbol: Al # 29
  coordinates: [  0.3793771600000000,  0.0593124000000000,  0.2413863400000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.6206228400000000,  0.0593124000000000,  0.2586136600000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.6206228400000000,  0.9406876000000000,  0.7586136600000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.3793771600000000,  0.9406876000000000,  0.7413863400000000 ]
  mass: 26.981539
- symbol: Al # 33
  coordinates: [  0.8318269500000000,  0.9129634900000000,  0.2041385700000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.1681730500000000,  0.9129634900000000,  0.2958614300000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.1681730500000000,  0.0870365100000000,  0.7958614300000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.8318269500000000,  0.0870365100000000,  0.7041385700000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.8793771600000000,  0.5593124000000000,  0.2413863400000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.1206228400000000,  0.5593124000000000,  0.2586136600000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.1206228400000000,  0.4406876000000000,  0.7586136600000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.8793771600000000,  0.4406876000000000,  0.7413863400000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.3318269500000000,  0.4129634900000000,  0.2041385700000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.6681730500000000,  0.4129634900000000,  0.2958614300000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.6681730500000000,  0.5870365100000000,  0.7958614300000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.3318269500000000,  0.5870365100000000,  0.7041385700000000 ]
  mass: 26.981539
- symbol: Sr # 45
  coordinates: [  0.5000000000000000,  0.6870451100000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.5000000000000000,  0.3129548900000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.0000000000000000,  0.1870451100000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.0000000000000000,  0.8129548900000000,  0.7500000000000000 ]
  mass: 87.620000
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

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