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Pu6Sn8Sb

Alexandria ALEX

Alex-ID: agm072799313 · Space group: P-1 (#2)

Basic Information

Formula
Pu6Sn8Sb
Alex-ID
agm072799313
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
410.66
ų
Cell a
6.6234
Å
Cell b
8.6381
Å
Cell c
8.1277
Å
α angle
74.76
°
β angle
76.83
°
γ angle
67.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Sn8Sb
Pu
6.00 · 40.0%
Sn
8.00 · 53.3%
Sb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2913
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-124.0825
eV
Raw total energy
-124.0825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
42.2721
Total magnetisation
11.3924
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

PuSn2 Pu4Sb3 PuSn

Computed at

2024-10-12 09:10:08.418731

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: agm072799313).

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 agm072799313
data_agm072799313
_cell_length_a     6.62337
_cell_length_b     8.63808
_cell_length_c     8.12771
_cell_angle_alpha  74.76342
_cell_angle_beta   76.82869
_cell_angle_gamma  67.64357
_cell_volume       410.65811
_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
  Pu1 Pu 0.46550 0.31132 0.53960 1.00000
  Pu2 Pu 0.76003 0.04256 0.44544 1.00000
  Pu3 Pu 0.60999 0.80892 0.84088 1.00000
  Pu4 Pu 0.53450 0.68868 0.46040 1.00000
  Pu5 Pu 0.23997 0.95744 0.55456 1.00000
  Pu6 Pu 0.39001 0.19108 0.15912 1.00000
  Sn1 Sn 0.78663 0.10827 0.81961 1.00000
  Sn2 Sn 0.21337 0.89173 0.18039 1.00000
  Sn3 Sn 0.03303 0.64265 0.57039 1.00000
  Sn4 Sn 0.18043 0.16108 0.85356 1.00000
  Sn5 Sn 0.52451 0.50891 0.17041 1.00000
  Sn6 Sn 0.96697 0.35735 0.42961 1.00000
  Sn7 Sn 0.81957 0.83892 0.14644 1.00000
  Sn8 Sn 0.47549 0.49109 0.82959 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
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