Navigation

HEAS Data Platform · Materials Science Database

Pu3SnPb5

Alexandria ALEX

Alex-ID: agm034600162 · Space group: Cm (#8)

Basic Information

Formula
Pu3SnPb5
Alex-ID
agm034600162
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
267.04
ų
Cell a
8.3569
Å
Cell b
8.3569
Å
Cell c
4.6692
Å
α angle
84.09
°
β angle
84.09
°
γ angle
123.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3SnPb5
Pu
3.00 · 33.3%
Sn
1.00 · 11.1%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1846
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-65.7633
eV
Raw total energy
-65.7633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
33.5859
Total magnetisation
17.7939
μB

Additional Information

Prototype ID

AB3C5_1025_spg189

Decomposition

PuSn PuPb3 PuPb

Computed at

2024-09-13 12:39:22.391244

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: agm034600162).

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 agm034600162
data_agm034600162
_cell_length_a     8.35694
_cell_length_b     8.35694
_cell_length_c     4.66917
_cell_angle_alpha  84.08967
_cell_angle_beta   84.08967
_cell_angle_gamma  122.99743
_cell_volume       267.04449
_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 0.78936 0.78936 0.48995 1.00000
  Pu2 Pu 0.26351 0.95480 0.34365 1.00000
  Pu3 Pu 0.95480 0.26351 0.34365 1.00000
  Sn1 Sn 0.09084 0.09084 0.85886 1.00000
  Pb1 Pb 0.94486 0.61684 0.98090 1.00000
  Pb2 Pb 0.61684 0.94486 0.98090 1.00000
  Pb3 Pb 0.45396 0.45396 0.15600 1.00000
  Pb4 Pb 0.28950 0.59570 0.67360 1.00000
  Pb5 Pb 0.59570 0.28950 0.67360 1.00000
Get direct link