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Y8SnBi5

Alexandria ALEX

Alex-ID: agm006098565 · Space group: I-4 (#82)

Basic Information

Formula
Y8SnBi5
Alex-ID
agm006098565
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
414.80
ų
Cell a
8.1374
Å
Cell b
8.1374
Å
Cell c
8.1374
Å
α angle
109.57
°
β angle
109.28
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8SnBi5
Y
8.00 · 57.1%
Sn
1.00 · 7.1%
Bi
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.7721
eV/atom
Corrected total energy
-85.9211
eV
Raw total energy
-85.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.3086
Total magnetisation
1.6745
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Y10(SnBi)3 Y5Bi3 YBi

Computed at

2023-08-11 09:01:44.497175

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: agm006098565).

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 agm006098565
data_agm006098565
_cell_length_a     8.13743
_cell_length_b     8.13743
_cell_length_c     8.13743
_cell_angle_alpha  109.56644
_cell_angle_beta   109.28096
_cell_angle_gamma  109.56643
_cell_volume       414.79741
_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 0.12424 0.74422 0.01440 1.00000
  Y2 Y 0.98560 0.10984 0.72982 1.00000
  Y3 Y 0.77809 0.25379 0.38182 1.00000
  Y4 Y 0.61818 0.39628 0.87197 1.00000
  Y5 Y 0.47570 0.60372 0.22191 1.00000
  Y6 Y 0.61998 0.89016 0.87576 1.00000
  Y7 Y 0.27018 0.25578 0.38002 1.00000
  Y8 Y 0.12803 0.74621 0.52430 1.00000
  Sn1 Sn 0.25000 0.50000 0.75000 1.00000
  Bi1 Bi 0.99449 0.37192 0.12110 1.00000
  Bi2 Bi 0.87890 0.87339 0.25082 1.00000
  Bi3 Bi 0.74918 0.62808 0.62257 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.37743 0.12661 0.00551 1.00000
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