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Y6PuSn8

Alexandria ALEX

Alex-ID: agm072223593 · Space group: R-3 (#148)

Basic Information

Formula
Y6PuSn8
Alex-ID
agm072223593
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
432.51
ų
Cell a
8.0453
Å
Cell b
8.0453
Å
Cell c
8.0453
Å
α angle
68.25
°
β angle
68.25
°
γ angle
68.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6PuSn8
Y
6.00 · 40.0%
Pu
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.5300
eV/atom
Corrected total energy
-93.0834
eV
Raw total energy
-93.0834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7616
Total magnetisation
6.6340
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

PuSn2 YSn

Computed at

2024-10-08 12:13:58.603272

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: agm072223593).

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 agm072223593
data_agm072223593
_cell_length_a     8.04529
_cell_length_b     8.04529
_cell_length_c     8.04529
_cell_angle_alpha  68.25014
_cell_angle_beta   68.25014
_cell_angle_gamma  68.25014
_cell_volume       432.50918
_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 0.83992 0.59742 0.33749 1.00000
  Y2 Y 0.59742 0.33749 0.83992 1.00000
  Y3 Y 0.33749 0.83992 0.59742 1.00000
  Y4 Y 0.16008 0.40258 0.66251 1.00000
  Y5 Y 0.40258 0.66251 0.16008 1.00000
  Y6 Y 0.66251 0.16008 0.40258 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.71036 0.71036 0.71036 1.00000
  Sn2 Sn 0.28964 0.28964 0.28964 1.00000
  Sn3 Sn 0.16673 0.57431 0.95989 1.00000
  Sn4 Sn 0.57431 0.95989 0.16673 1.00000
  Sn5 Sn 0.95989 0.16673 0.57431 1.00000
  Sn6 Sn 0.83327 0.42569 0.04011 1.00000
  Sn7 Sn 0.42569 0.04011 0.83327 1.00000
  Sn8 Sn 0.04011 0.83327 0.42569 1.00000
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