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Pu(Al2Zn)2

Alexandria ALEX

Alex-ID: agm005944366 · Space group: Immm (#71)

Basic Information

Formula
Pu(Al2Zn)2
Alex-ID
agm005944366
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
126.73
ų
Cell a
4.9062
Å
Cell b
5.6469
Å
Cell c
5.6468
Å
α angle
75.40
°
β angle
64.35
°
γ angle
64.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Al2Zn)2
Zn
2.00 · 28.6%
Al
4.00 · 57.1%
Pu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-32.6020
eV
Raw total energy
-32.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.7745
Total magnetisation
5.8577
μB

Additional Information

Prototype ID

AB2C4_1148_spg71

Decomposition

Pu2Al2Zn15 Al3Zn4 PuAl3

Computed at

2023-10-19 20:34:44

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: agm005944366).

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 agm005944366
data_agm005944366
_cell_length_a     4.90619
_cell_length_b     5.64691
_cell_length_c     5.64680
_cell_angle_alpha  75.39504
_cell_angle_beta   64.35406
_cell_angle_gamma  64.35457
_cell_volume       126.73322
_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
  Zn1 Zn 0.75370 0.49870 0.49869 1.00000
  Zn2 Zn 0.24635 0.50130 0.50131 1.00000
  Al1 Al 0.69099 0.61085 0.00705 1.00000
  Al2 Al 0.30899 0.38915 0.99295 1.00000
  Al3 Al 0.69097 0.00705 0.61087 1.00000
  Al4 Al 0.30900 0.99295 0.38913 1.00000
  Pu1 Pu 0.99999 1.00000 0.00000 1.00000
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