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Pu2(ZrSn)3

Alexandria ALEX

Alex-ID: agm009854877 · Space group: Amm2 (#38)

Basic Information

Formula
Pu2(ZrSn)3
Alex-ID
agm009854877
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
385.27
ų
Cell a
8.8078
Å
Cell b
8.8078
Å
Cell c
5.8840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2(ZrSn)3
Pu
4.00 · 25.0%
Zr
6.00 · 37.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-138.2882
eV
Raw total energy
-138.2882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
38.6495
Total magnetisation
-0.4909
μB

Additional Information

Prototype ID

A2B3C3_1761_spg38

Decomposition

Zr5Sn3 Pu2Sn Zr5Sn4

Computed at

2024-04-06 15:20:23

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: agm009854877).

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 agm009854877
data_agm009854877
_cell_length_a     8.80781
_cell_length_b     8.80781
_cell_length_c     5.88395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.43038
_cell_volume       385.27393
_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 0.12811 0.12811 0.00000 1.00000
  Pu2 Pu 0.00212 0.77997 0.00000 1.00000
  Pu3 Pu 0.77997 0.00212 0.00000 1.00000
  Pu4 Pu 0.78685 0.78685 0.50000 1.00000
  Zr1 Zr 0.00217 0.25584 0.50000 1.00000
  Zr2 Zr 0.25584 0.00217 0.50000 1.00000
  Zr3 Zr 0.67307 0.34455 0.25143 1.00000
  Zr4 Zr 0.34455 0.67307 0.25143 1.00000
  Zr5 Zr 0.34455 0.67307 0.74857 1.00000
  Zr6 Zr 0.67307 0.34455 0.74857 1.00000
  Sn1 Sn 0.57407 0.57407 0.00000 1.00000
  Sn2 Sn 0.00771 0.41172 0.00000 1.00000
  Sn3 Sn 0.41172 0.00771 0.00000 1.00000
  Sn4 Sn 0.39022 0.39022 0.50000 1.00000
  Sn5 Sn 0.01532 0.61064 0.50000 1.00000
  Sn6 Sn 0.61064 0.01532 0.50000 1.00000
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