Materials id 558977 / LaErS3 / Pnma (62)

Phonon band structure

../../_images/mp-558977-band.png

Phonon DOS

../../_images/mp-558977-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558977-tprops.png

POSCAR.yaml

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

lattice:
- [    16.2838972099999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     3.9563762200000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.1331738000000016 ] # c
points:
- symbol: La # 1
  coordinates: [  0.1698141400000000,  0.7500000000000000,  0.0876580500000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.3420482300000000,  0.7500000000000000,  0.2463187400000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.6579517700000000,  0.2500000000000000,  0.7536812600000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.8301858600000001,  0.2500000000000000,  0.9123419500000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.3062242900000000,  0.7500000000000000,  0.9213571300000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.8420482300000000,  0.7500000000000000,  0.2536812600000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.6937757100000000,  0.2500000000000000,  0.0786428700000000 ]
  mass: 138.905470
- symbol: La # 8
  coordinates: [  0.3301858600000000,  0.2500000000000000,  0.5876580500000000 ]
  mass: 138.905470
- symbol: La # 9
  coordinates: [  0.6698141399999999,  0.7500000000000000,  0.4123419500000000 ]
  mass: 138.905470
- symbol: La # 10
  coordinates: [  0.8062242900000000,  0.7500000000000000,  0.5786428700000000 ]
  mass: 138.905470
- symbol: La # 11
  coordinates: [  0.1579517700000000,  0.2500000000000000,  0.7463187400000000 ]
  mass: 138.905470
- symbol: La # 12
  coordinates: [  0.1937757100000000,  0.2500000000000000,  0.4213571300000000 ]
  mass: 138.905470
- symbol: Er # 13
  coordinates: [  0.0961713300000000,  0.2500000000000000,  0.2501107600000000 ]
  mass: 167.259000
- symbol: Er # 14
  coordinates: [  0.5565458599999999,  0.7500000000000000,  0.9310966300000000 ]
  mass: 167.259000
- symbol: Er # 15
  coordinates: [  0.5665727500000000,  0.2500000000000000,  0.5787335800000000 ]
  mass: 167.259000
- symbol: Er # 16
  coordinates: [  0.0665727500000000,  0.2500000000000000,  0.9212664200000000 ]
  mass: 167.259000
- symbol: Er # 17
  coordinates: [  0.5961713300000000,  0.2500000000000000,  0.2498892400000000 ]
  mass: 167.259000
- symbol: Er # 18
  coordinates: [  0.9434541400000001,  0.2500000000000000,  0.4310966300000000 ]
  mass: 167.259000
- symbol: Er # 19
  coordinates: [  0.0565458600000000,  0.7500000000000000,  0.5689033700000000 ]
  mass: 167.259000
- symbol: Er # 20
  coordinates: [  0.9038286700000000,  0.7500000000000000,  0.7498892400000000 ]
  mass: 167.259000
- symbol: Er # 21
  coordinates: [  0.4434541400000000,  0.2500000000000000,  0.0689033700000000 ]
  mass: 167.259000
- symbol: Er # 22
  coordinates: [  0.9334272500000000,  0.7500000000000000,  0.0787335800000000 ]
  mass: 167.259000
- symbol: Er # 23
  coordinates: [  0.4334272500000000,  0.7500000000000000,  0.4212664200000000 ]
  mass: 167.259000
- symbol: Er # 24
  coordinates: [  0.4038286700000000,  0.7500000000000000,  0.7501107600000000 ]
  mass: 167.259000
- symbol: S  # 25
  coordinates: [  0.1590445900000000,  0.2500000000000000,  0.5623559299999999 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.7093769400000000,  0.2500000000000000,  0.5157062200000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.2093769400000000,  0.2500000000000000,  0.9842937800000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.9403074300000001,  0.2500000000000000,  0.5589012700000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.1461361200000000,  0.7500000000000000,  0.8519188200000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.5509462700000000,  0.7500000000000000,  0.8065831800000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5596925699999999,  0.7500000000000000,  0.0589012700000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.8223556300000000,  0.2500000000000000,  0.6841243200000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.0352349400000000,  0.7500000000000000,  0.1824863700000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.9569289100000000,  0.7500000000000000,  0.9472770500000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.6776443700000000,  0.7500000000000000,  0.1841243200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0509462700000000,  0.7500000000000000,  0.6934168200000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.4647650600000000,  0.2500000000000000,  0.6824863700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.7680878000000000,  0.7500000000000000,  0.8216347200000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1776443700000000,  0.7500000000000000,  0.3158756800000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.9647650600000000,  0.2500000000000000,  0.8175136300000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2680878000000000,  0.7500000000000000,  0.6783652800000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.2319122000000000,  0.2500000000000000,  0.1783652800000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.8409554100000000,  0.7500000000000000,  0.4376440700000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5430710900000000,  0.2500000000000000,  0.4472770500000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6461361200000000,  0.7500000000000000,  0.6480811800000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.4569289100000000,  0.7500000000000000,  0.5527229500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.7319122000000000,  0.2500000000000000,  0.3216347200000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.9490537300000000,  0.2500000000000000,  0.3065831800000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.4403074300000000,  0.2500000000000000,  0.9410987300000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5352349400000000,  0.7500000000000000,  0.3175136300000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.3223556300000000,  0.2500000000000000,  0.8158756800000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.2906230600000000,  0.7500000000000000,  0.4842937800000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.0430710900000000,  0.2500000000000000,  0.0527229500000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.6590445900000000,  0.2500000000000000,  0.9376440700000001 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3409554100000000,  0.7500000000000000,  0.0623559300000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.7906230600000000,  0.7500000000000000,  0.0157062200000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.4490537300000000,  0.2500000000000000,  0.1934168200000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.0596925700000000,  0.7500000000000000,  0.4410987300000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.8538638800000000,  0.2500000000000000,  0.1480811800000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.3538638800000000,  0.2500000000000000,  0.3519188200000000 ]
  mass: 32.065000
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
- 59
- 60

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