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Pu(Al4Zn3)2

Alexandria ALEX

Alex-ID: agm072904544 · Space group: R-3 (#148)

Basic Information

Formula
Pu(Al4Zn3)2
Alex-ID
agm072904544
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
264.81
ų
Cell a
6.6446
Å
Cell b
6.6446
Å
Cell c
6.6446
Å
α angle
74.04
°
β angle
74.04
°
γ angle
74.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Al4Zn3)2
Pu
1.00 · 6.7%
Al
8.00 · 53.3%
Zn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-52.1593
eV
Raw total energy
-52.1593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8345
Total magnetisation
5.7497
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Al6Zn Al3Zn4 PuAl3

Computed at

2024-10-05 04:55:01.863231

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: agm072904544).

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 agm072904544
data_agm072904544
_cell_length_a     6.64464
_cell_length_b     6.64464
_cell_length_c     6.64464
_cell_angle_alpha  74.04248
_cell_angle_beta   74.04248
_cell_angle_gamma  74.04248
_cell_volume       264.81448
_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 0.00000 0.00000 1.00000
  Al1 Al 0.21335 0.21335 0.21335 1.00000
  Al2 Al 0.78665 0.78665 0.78665 1.00000
  Al3 Al 0.80950 0.14286 0.46219 1.00000
  Al4 Al 0.46219 0.80950 0.14286 1.00000
  Al5 Al 0.14286 0.46219 0.80950 1.00000
  Al6 Al 0.19050 0.85714 0.53781 1.00000
  Al7 Al 0.53781 0.19050 0.85714 1.00000
  Al8 Al 0.85714 0.53781 0.19050 1.00000
  Zn1 Zn 0.17102 0.56858 0.35026 1.00000
  Zn2 Zn 0.35026 0.17102 0.56858 1.00000
  Zn3 Zn 0.56858 0.35026 0.17102 1.00000
  Zn4 Zn 0.82898 0.43142 0.64974 1.00000
  Zn5 Zn 0.64974 0.82898 0.43142 1.00000
  Zn6 Zn 0.43142 0.64974 0.82898 1.00000
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