Materials id 6030 / Be3Al2(SiO3)6 / bdt

Phonon band structure

../../_images/mp-6030-band.png

Phonon DOS

../../_images/mp-6030-dos.png

Thermal properties at constant volume

../../_images/mp-6030-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2448499099999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.6224249500000001,     8.0062748700000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.2532853399999997 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 9.012182
- symbol: O  # 7
  coordinates: [  0.2367436600000000,  0.9261655000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9261655000000000,  0.6894218400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0738345000000000,  0.3105781600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6894218400000000,  0.7632563400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9261655000000000,  0.2367436600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7632563400000000,  0.0738345000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3105781600000000,  0.2367436600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2367436600000000,  0.3105781600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6894218400000000,  0.9261655000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3105781600000000,  0.0738345000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7632563400000000,  0.6894218400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0738345000000000,  0.7632563400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8546266300000001,  0.3541795400000000,  0.3541628200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4995529000000000,  0.1453733700000000,  0.3541628200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6458204600000000,  0.5004471000000000,  0.3541628200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3541795400000000,  0.4995529000000000,  0.3541628200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3541795400000000,  0.8546266300000001,  0.8541628200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8546266300000001,  0.5004471000000000,  0.8541628200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4995529000000000,  0.3541795400000000,  0.8541628200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5004471000000000,  0.6458204600000000,  0.8541628200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1453733700000000,  0.4995529000000000,  0.8541628200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4995529000000000,  0.1453733700000000,  0.6458371800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8546266300000001,  0.3541795400000000,  0.6458371800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6458204600000000,  0.1453733700000000,  0.8541628200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6458204600000000,  0.5004471000000000,  0.6458371800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3541795400000000,  0.4995529000000000,  0.6458371800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5004471000000000,  0.8546266300000001,  0.6458371800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1453733700000000,  0.6458204600000000,  0.6458371800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6458204600000000,  0.1453733700000000,  0.1458371800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1453733700000000,  0.4995529000000000,  0.1458371800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5004471000000000,  0.6458204600000000,  0.1458371800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4995529000000000,  0.3541795400000000,  0.1458371800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8546266300000001,  0.5004471000000000,  0.1458371800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5004471000000000,  0.8546266300000001,  0.3541628200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1453733700000000,  0.6458204600000000,  0.3541628200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3541795400000000,  0.8546266300000001,  0.1458371800000000 ]
  mass: 15.999400
- symbol: Al # 43
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Si # 47
  coordinates: [  0.7272268300000000,  0.1158746200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.8841253800000000,  0.2727731700000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 49
  coordinates: [  0.3886477800000000,  0.1158746200000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.1158746200000000,  0.3886477800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.6113522200000000,  0.7272268300000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.3886477800000000,  0.2727731700000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.8841253800000000,  0.6113522200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.2727731700000000,  0.8841253800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.7272268300000000,  0.6113522200000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.2727731700000000,  0.3886477800000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 57
  coordinates: [  0.6113522200000000,  0.8841253800000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.1158746200000000,  0.7272268300000000,  0.5000000000000000 ]
  mass: 28.085500
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.

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