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Y8Sn5Pb

Alexandria ALEX

Alex-ID: agm006098545 · Space group: I-4 (#82)

Basic Information

Formula
Y8Sn5Pb
Alex-ID
agm006098545
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
404.89
ų
Cell a
8.0721
Å
Cell b
8.0721
Å
Cell c
8.0721
Å
α angle
109.48
°
β angle
109.45
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Sn5Pb
Y
8.00 · 57.1%
Sn
5.00 · 35.7%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.7423
eV/atom
Corrected total energy
-85.8197
eV
Raw total energy
-85.8197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Y5(SnPb)2 Y5Sn3 Y5Sn4

Computed at

2023-08-11 08:57:35.603825

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006098545).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006098545
data_agm006098545
_cell_length_a     8.07208
_cell_length_b     8.07208
_cell_length_c     8.07208
_cell_angle_alpha  109.47989
_cell_angle_beta   109.45387
_cell_angle_gamma  109.47989
_cell_volume       404.88767
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.12486 0.75160 0.01825 1.00000
  Y2 Y 0.98175 0.10661 0.73334 1.00000
  Y3 Y 0.76302 0.24884 0.37257 1.00000
  Y4 Y 0.62743 0.39045 0.87627 1.00000
  Y5 Y 0.48582 0.60955 0.23698 1.00000
  Y6 Y 0.62674 0.89339 0.87514 1.00000
  Y7 Y 0.26666 0.24840 0.37326 1.00000
  Y8 Y 0.12373 0.75116 0.51418 1.00000
  Sn1 Sn 0.00129 0.37531 0.12590 1.00000
  Sn2 Sn 0.87410 0.87539 0.24941 1.00000
  Sn3 Sn 0.75059 0.62469 0.62598 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  Sn5 Sn 0.37402 0.12461 0.99871 1.00000
  Pb1 Pb 0.25000 0.50000 0.75000 1.00000
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