Materials id 5308 / LaTa3O9 / bdt

Phonon band structure

../../_images/mp-5308-band.png

Phonon DOS

../../_images/mp-5308-dos.png

Thermal properties at constant volume

../../_images/mp-5308-tprops.png

POSCAR.yaml

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

lattice:
- [     6.5465649399999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.6866000899999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.5097084600000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2051932000000000,  0.7500000000000000,  0.7009324400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7051932000000000,  0.7500000000000000,  0.7990675600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7948068000000000,  0.2500000000000000,  0.2990675600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2948068000000000,  0.2500000000000000,  0.2009324400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8137114300000000,  0.7500000000000000,  0.3211089200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3137114300000000,  0.7500000000000000,  0.1788910800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1862885700000000,  0.2500000000000000,  0.6788910800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6862885700000000,  0.2500000000000000,  0.8211089200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5636706700000000,  0.7500000000000000,  0.5214235300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0636706700000000,  0.7500000000000000,  0.9785764700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4363293300000000,  0.2500000000000000,  0.4785764700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9363293300000000,  0.2500000000000000,  0.0214235300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0932117600000000,  0.4788295400000000,  0.3339533400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5932117600000000,  0.0211704600000000,  0.1660466600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.9067882400000000,  0.9788295400000000,  0.6660466600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4067882400000000,  0.5211704600000000,  0.8339533400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2867521800000000,  0.4727578700000000,  0.0417098300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7867521800000000,  0.0272421300000000,  0.4582901700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7132478200000000,  0.9727578700000000,  0.9582901700000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2132478200000000,  0.5272421300000000,  0.5417098299999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7132478200000000,  0.5272421300000000,  0.9582901700000001 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2132478200000000,  0.9727578700000000,  0.5417098299999999 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2867521800000000,  0.0272421300000000,  0.0417098300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7867521800000000,  0.4727578700000000,  0.4582901700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0245461200000000,  0.4652030400000000,  0.8431369300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5245461200000000,  0.0347969600000000,  0.6568630700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9754538800000000,  0.9652030400000000,  0.1568630700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4754538800000000,  0.5347969600000000,  0.3431369300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9754538800000000,  0.5347969600000000,  0.1568630700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4754538800000000,  0.9652030400000000,  0.3431369300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0245461200000000,  0.0347969600000000,  0.8431369300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5245461200000000,  0.4652030400000000,  0.6568630700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5932117600000000,  0.4788295400000000,  0.1660466600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0932117600000000,  0.0211704600000000,  0.3339533400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4067882400000000,  0.9788295400000000,  0.8339533400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9067882400000000,  0.5211704600000000,  0.6660466600000000 ]
  mass: 15.999400
- symbol: La # 37
  coordinates: [  0.0507342600000000,  0.2500000000000000,  0.4747166600000000 ]
  mass: 138.905470
- symbol: La # 38
  coordinates: [  0.5507342600000000,  0.2500000000000000,  0.0252833400000000 ]
  mass: 138.905470
- symbol: La # 39
  coordinates: [  0.9492657400000000,  0.7500000000000000,  0.5252833400000000 ]
  mass: 138.905470
- symbol: La # 40
  coordinates: [  0.4492657400000000,  0.7500000000000000,  0.9747166600000000 ]
  mass: 138.905470
- symbol: Ta # 41
  coordinates: [  0.7851565400000000,  0.5022633100000000,  0.2852727100000000 ]
  mass: 180.947880
- symbol: Ta # 42
  coordinates: [  0.2851565400000000,  0.9977366900000000,  0.2147272900000000 ]
  mass: 180.947880
- symbol: Ta # 43
  coordinates: [  0.2148434600000000,  0.0022633100000000,  0.7147272900000000 ]
  mass: 180.947880
- symbol: Ta # 44
  coordinates: [  0.7148434600000000,  0.4977366900000000,  0.7852727100000000 ]
  mass: 180.947880
- symbol: Ta # 45
  coordinates: [  0.2148434600000000,  0.4977366900000000,  0.7147272900000000 ]
  mass: 180.947880
- symbol: Ta # 46
  coordinates: [  0.7148434600000000,  0.0022633100000000,  0.7852727100000000 ]
  mass: 180.947880
- symbol: Ta # 47
  coordinates: [  0.7851565400000000,  0.9977366900000000,  0.2852727100000000 ]
  mass: 180.947880
- symbol: Ta # 48
  coordinates: [  0.2851565400000000,  0.5022633100000000,  0.2147272900000000 ]
  mass: 180.947880
- symbol: Ta # 49
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 50
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 52
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 180.947880
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.

license