Navigation

HEAS Data Platform · Materials Science Database

Pu3(ZrSn)2

Alexandria ALEX

Alex-ID: agm009945366 · Space group: R-3m (#166)

Basic Information

Formula
Pu3(ZrSn)2
Alex-ID
agm009945366
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.96
ų
Cell a
5.1667
Å
Cell b
5.1667
Å
Cell c
7.9351
Å
α angle
71.02
°
β angle
71.02
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(ZrSn)2
Pu
3.00 · 42.9%
Zr
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-0.2079
eV/atom
Corrected total energy
-69.5529
eV
Raw total energy
-69.5529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.0582
Total magnetisation
16.7868
μB

Additional Information

Prototype ID

A2B2C3_237_spg12

Decomposition

Zr5Sn3 Pu2Sn Pu

Computed at

2024-04-21 04:28:45.511161

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: agm009945366).

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 agm009945366
data_agm009945366
_cell_length_a     5.16667
_cell_length_b     5.16667
_cell_length_c     7.93514
_cell_angle_alpha  71.02228
_cell_angle_beta   71.02228
_cell_angle_gamma  59.96285
_cell_volume       169.96185
_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 0.50000 1.00000
  Pu2 Pu 0.36094 0.36094 0.91764 1.00000
  Pu3 Pu 0.63906 0.63906 0.08236 1.00000
  Zr1 Zr 0.07425 0.07425 0.77735 1.00000
  Zr2 Zr 0.92575 0.92575 0.22265 1.00000
  Sn1 Sn 0.22095 0.22095 0.33683 1.00000
  Sn2 Sn 0.77905 0.77905 0.66317 1.00000
Get direct link