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PuSnPb

Alexandria ALEX

Alex-ID: agm005684848 · Space group: Pmma (#51)

Basic Information

Formula
PuSnPb
Alex-ID
agm005684848
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
170.70
ų
Cell a
7.7439
Å
Cell b
8.4396
Å
Cell c
6.5717
Å
α angle
90.00
°
β angle
89.99
°
γ angle
156.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSnPb
Pu
2.00 · 33.3%
Sn
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.1457
eV/atom
Corrected total energy
-44.9601
eV
Raw total energy
-44.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
11.5557
Total magnetisation
11.8193
μB

Additional Information

Prototype ID

ABC_1927_spg51

Decomposition

PuSn2 PuSn PuPb3

Computed at

2023-06-19 12:31:54.317156

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: agm005684848).

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 agm005684848
data_agm005684848
_cell_length_a     7.74386
_cell_length_b     8.43962
_cell_length_c     6.57171
_cell_angle_alpha  90.00487
_cell_angle_beta   89.99463
_cell_angle_gamma  156.58195
_cell_volume       170.69732
_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 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.79863 0.99995 0.24999 1.00000
  Sn2 Sn 0.20137 0.00005 0.75001 1.00000
  Pb1 Pb 0.81730 0.00076 0.74998 1.00000
  Pb2 Pb 0.18270 0.99924 0.25002 1.00000
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