Materials id 6091 / BaAl2(SiO4)2 / bdt

Phonon band structure

../../_images/mp-6091-band.png

Phonon DOS

../../_images/mp-6091-dos.png

Thermal properties at constant volume

../../_images/mp-6091-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5771337200000008,     0.0000000000000000,    -0.0028693700000000 ] # a
- [     0.0000000000000000,     9.6251316800000009,     0.0000000000000000 ] # b
- [    -0.0288119300000000,     0.0000000000000000,     9.1026631800000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2411093500000000,  0.4139586300000000,  0.2962492100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7588906500000000,  0.9139586300000000,  0.2037507900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7588906500000000,  0.5860413700000000,  0.7037507900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2411093500000000,  0.0860413700000000,  0.7962492100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2649356300000000,  0.6612550000000000,  0.0212029100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7350643700000000,  0.1612550000000000,  0.4787970900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7350643700000000,  0.3387450000000000,  0.9787970900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2649356300000000,  0.8387450000000000,  0.5212029100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.9486944800000000,  0.6854663800000000,  0.9087038500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0513055200000000,  0.1854663800000000,  0.5912961500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0513055200000000,  0.3145336200000000,  0.0912961500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9486944800000000,  0.8145336200000000,  0.4087038500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5606890100000000,  0.6852730500000001,  0.9291975500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4393109900000000,  0.1852730500000000,  0.5708024500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4393109900000000,  0.3147269500000000,  0.0708024500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5606890100000000,  0.8147269499999999,  0.4291975500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0466513700000000,  0.8639422100000000,  0.1299713100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9533486300000000,  0.3639422100000000,  0.3700286900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9533486300000000,  0.1360577900000000,  0.8700286900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0466513700000000,  0.6360577900000000,  0.6299713100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5031036300000000,  0.9094224100000000,  0.6969503000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4968963700000000,  0.4094224100000000,  0.8030497000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4968963700000000,  0.0905775900000000,  0.3030497000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5031036300000000,  0.5905775900000000,  0.1969503000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0001641600000000,  0.9269134900000000,  0.6948313100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9998358400000000,  0.4269134900000000,  0.8051686900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9998358400000000,  0.0730865100000000,  0.3051686900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0001641600000000,  0.5730865100000000,  0.1948313100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4547170900000000,  0.6399826199999999,  0.6269559300000001 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5452829100000000,  0.1399826200000000,  0.8730440699999999 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5452829100000000,  0.3600173800000000,  0.3730440700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4547170900000000,  0.8600173800000001,  0.1269559300000000 ]
  mass: 15.999400
- symbol: Al # 33
  coordinates: [  0.4311779500000000,  0.4221091900000000,  0.2249183800000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.5688220500000000,  0.9221091900000000,  0.2750816200000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.5688220500000000,  0.5778908100000000,  0.7750816200000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.4311779500000000,  0.0778908100000000,  0.7249183800000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.0715546300000000,  0.6925110100000000,  0.0637908300000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.9284453700000000,  0.1925110100000000,  0.4362091700000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.9284453700000000,  0.3074889900000000,  0.9362091700000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.0715546300000000,  0.8074889900000000,  0.5637908300000000 ]
  mass: 26.981539
- symbol: Si # 41
  coordinates: [  0.0621607100000000,  0.4170902800000000,  0.2330073200000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.9378392900000000,  0.9170902800000000,  0.2669926800000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.9378392900000000,  0.5829097200000000,  0.7669926800000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.0621607100000000,  0.0829097200000000,  0.7330073200000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.4416844100000000,  0.6983961700000000,  0.0686177200000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.5583155900000000,  0.1983961700000000,  0.4313822800000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.5583155900000000,  0.3016038300000000,  0.9313822800000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.4416844100000000,  0.8016038300000000,  0.5686177200000000 ]
  mass: 28.085500
- symbol: Ba # 49
  coordinates: [  0.7509427600000000,  0.9114009900000000,  0.8977318100000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.2490572400000000,  0.4114009900000000,  0.6022681900000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.2490572400000000,  0.0885990100000000,  0.1022681900000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.7509427600000000,  0.5885990100000000,  0.3977318100000000 ]
  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

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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