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PuZrSn

Alexandria ALEX

Alex-ID: agm005687637 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
PuZrSn
Alex-ID
agm005687637
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
142.63
ų
Cell a
5.2447
Å
Cell b
5.2447
Å
Cell c
5.9870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZrSn
Pu
2.00 · 33.3%
Zr
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.3505
eV/atom
Corrected total energy
-55.8686
eV
Raw total energy
-55.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.3339
Total magnetisation
10.9812
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Zr5Sn3 Pu2Sn Pu

Computed at

2023-06-18 15:22:56.384430

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: agm005687637).

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 agm005687637
data_agm005687637
_cell_length_a     5.24469
_cell_length_b     5.24469
_cell_length_c     5.98695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99245
_cell_volume       142.62939
_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
  Zr1 Zr 0.33318 0.16682 0.75000 1.00000
  Zr2 Zr 0.66682 0.83318 0.25000 1.00000
  Sn1 Sn 0.66659 0.83341 0.75000 1.00000
  Sn2 Sn 0.33341 0.16659 0.25000 1.00000
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