Materials id 3249 / La4Ti3O12 / bdt

Phonon band structure

../../_images/mp-3249-band.png

Phonon DOS

../../_images/mp-3249-dos.png

Thermal properties at constant volume

../../_images/mp-3249-tprops.png

POSCAR.yaml

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

lattice:
- [     5.5354489400000002,     0.0000000500000000,     0.0000000000000000 ] # a
- [    -2.7677245099999999,     4.7938393799999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.9394353399999993 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4356346000000000,  0.0085699800000000,  0.1226402300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9914300200000000,  0.4270646200000000,  0.1226402300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5729353800000000,  0.5643654000000000,  0.1226402300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2310320600000000,  0.3247633500000000,  0.2106931100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6752366500000000,  0.9062687200000000,  0.2106931100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0937312800000000,  0.7689679400000000,  0.2106931100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4394039400000000,  0.9999284500000000,  0.2918887900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1061421700000000,  0.7727372700000000,  0.0414445500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6665951200000000,  0.8938578300000000,  0.0414445500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2272627300000000,  0.3334048800000000,  0.0414445500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5605245000000000,  0.5605960600000000,  0.2918887900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000715500000000,  0.4394755000000000,  0.2918887900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1023012700000000,  0.3419033200000000,  0.4559735600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6580966800000000,  0.7603979500000000,  0.4559735600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2396020500000000,  0.8976987300000000,  0.4559735600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8976987300000000,  0.6580966800000000,  0.5440264400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3419033200000000,  0.2396020500000000,  0.5440264400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7603979500000000,  0.1023012700000000,  0.5440264400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1060706100000000,  0.3332617800000000,  0.6252221200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7728088300000000,  0.1060706100000000,  0.3747778800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3332617800000000,  0.2271911700000000,  0.3747778800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8939293900000000,  0.6667382200000000,  0.3747778800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2271911700000000,  0.8939293900000000,  0.6252221200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6667382200000000,  0.7728088300000000,  0.6252221200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7689679400000000,  0.6752366500000000,  0.7893068900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3247633500000000,  0.0937312800000000,  0.7893068900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9062687200000000,  0.2310320600000000,  0.7893068900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5643654000000000,  0.9914300200000000,  0.8773597700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0085699800000000,  0.5729353800000000,  0.8773597700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4270646200000000,  0.4356346000000000,  0.8773597700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7727372700000000,  0.6665951200000000,  0.9585554500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4394755000000000,  0.4394039400000000,  0.7081112100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9999284500000000,  0.5605245000000000,  0.7081112100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5605960600000000,  0.0000715500000000,  0.7081112100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8938578300000000,  0.2272627300000000,  0.9585554500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3334048800000000,  0.1061421700000000,  0.9585554500000000 ]
  mass: 15.999400
- symbol: Ti # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0913984700000000 ]
  mass: 47.867000
- symbol: Ti # 39
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2419348600000000 ]
  mass: 47.867000
- symbol: Ti # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 47.867000
- symbol: Ti # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4247318100000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5752681900000000 ]
  mass: 47.867000
- symbol: Ti # 43
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 47.867000
- symbol: Ti # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7580651400000000 ]
  mass: 47.867000
- symbol: Ti # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9086015300000000 ]
  mass: 47.867000
- symbol: La # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1340527600000000 ]
  mass: 138.905470
- symbol: La # 47
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1992805700000000 ]
  mass: 138.905470
- symbol: La # 48
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2874026300000000 ]
  mass: 138.905470
- symbol: La # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0459307100000000 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4673861000000000 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5326139000000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6207359600000000 ]
  mass: 138.905470
- symbol: La # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3792640400000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8007194300000000 ]
  mass: 138.905470
- symbol: La # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8659472400000000 ]
  mass: 138.905470
- symbol: La # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9540692900000000 ]
  mass: 138.905470
- symbol: La # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7125973700000000 ]
  mass: 138.905470
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

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