Materials id 31419 / LaSb5O12 / R-3m (166)

Phonon band structure

../../_images/mp-31419-band.png

Phonon DOS

../../_images/mp-31419-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31419-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3082712799999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.6541356399999998,     6.3291485900000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.4619615400000008 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7352013500000000,  0.8676006800000000,  0.2153932300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1323993200000000,  0.8676006800000000,  0.2153932300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1323993200000000,  0.2647986500000000,  0.2153932300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9314653200000000,  0.4657326500000000,  0.1179401000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5342673500000000,  0.4657326500000000,  0.1179401000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5342673500000000,  0.0685346800000000,  0.1179401000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4592549900000000,  0.5407450100000000,  0.2984500000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0814900300000000,  0.5407450100000000,  0.2984500000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4592549900000000,  0.9185099700000000,  0.2984500000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5851766400000000,  0.7925883200000000,  0.0348833400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2074116800000000,  0.4148233600000000,  0.0348833400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2074116800000000,  0.7925883200000000,  0.0348833400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4018680100000000,  0.2009340100000000,  0.5487265700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7990659900000000,  0.2009340100000000,  0.5487265700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7990659900000000,  0.5981319899999999,  0.5487265700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5981319899999999,  0.7990659900000000,  0.4512734300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2009340100000000,  0.7990659900000000,  0.4512734300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2009340100000000,  0.4018680100000000,  0.4512734300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1259216600000000,  0.8740783400000000,  0.6317833300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7481567000000000,  0.8740783400000000,  0.6317833300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1259216600000000,  0.2518433000000000,  0.6317833300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2518433000000000,  0.1259216600000000,  0.3682166700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8740783400000000,  0.7481567000000000,  0.3682166700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8740783400000000,  0.1259216600000000,  0.3682166700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0685346800000000,  0.5342673500000000,  0.8820599000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4657326500000000,  0.5342673500000000,  0.8820599000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4657326500000000,  0.9314653200000000,  0.8820599000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2647986500000000,  0.1323993200000000,  0.7846067700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8676006800000000,  0.1323993200000000,  0.7846067700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8676006800000000,  0.7352013500000000,  0.7846067700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7925883200000000,  0.2074116800000000,  0.9651166600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4148233600000000,  0.2074116800000000,  0.9651166600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7925883200000000,  0.5851766400000000,  0.9651166600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9185099700000000,  0.4592549900000000,  0.7015500000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5407450100000000,  0.0814900300000000,  0.7015500000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5407450100000000,  0.4592549900000000,  0.7015500000000000 ]
  mass: 15.999400
- symbol: Sb # 37
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.1666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.1666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8168891700000001 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5164441700000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.3333333300000000,  0.1666666700000000,  0.6666666700000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.6666666700000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1502225000000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8497775000000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4835558300000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1831108300000000 ]
  mass: 121.760000
- symbol: La # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 138.905470
- symbol: La # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  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

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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