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Pu3ZnSn2

Alexandria ALEX

Alex-ID: agm033594786 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3ZnSn2
Alex-ID
agm033594786
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.32
ų
Cell a
7.2386
Å
Cell b
7.2386
Å
Cell c
4.6612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3ZnSn2
Pu
3.00 · 50.0%
Zn
1.00 · 16.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-53.9086
eV
Raw total energy
-53.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.0497
Total magnetisation
17.3521
μB

Additional Information

Prototype ID

AB2C3_2026_spg8

Decomposition

Pu2Sn PuZn2 PuSn

Computed at

2025-04-14 15:26:05

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: agm033594786).

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 agm033594786
data_agm033594786
_cell_length_a     7.23858
_cell_length_b     7.23858
_cell_length_c     4.66123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19578
_cell_volume       146.31679
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83750 0.16250 0.00000 1.00000
  Pu3 Pu 0.16250 0.83750 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.33629 0.66371 0.50000 1.00000
  Sn2 Sn 0.66371 0.33629 0.50000 1.00000
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