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Pu(AlZn2)3

Alexandria ALEX

Alex-ID: agm006016149 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pu(AlZn2)3
Alex-ID
agm006016149
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
344.65
ų
Cell a
6.9268
Å
Cell b
7.6503
Å
Cell c
6.8042
Å
α angle
107.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AlZn2)3
Pu
2.00 · 10.0%
Al
6.00 · 30.0%
Zn
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-67.7425
eV
Raw total energy
-67.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
25.5737
Total magnetisation
11.6876
μB

Additional Information

Prototype ID

AB3C6_735_spg14

Decomposition

Pu2Al2Zn15 Al3Zn4 PuAl3

Computed at

2023-09-07 04:28:09

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: agm006016149).

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 agm006016149
data_agm006016149
_cell_length_a     6.92681
_cell_length_b     7.65027
_cell_length_c     6.80420
_cell_angle_alpha  107.09097
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.64539
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.16499 0.40721 0.16518 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.83501 0.59279 0.83482 1.00000
  Al4 Al 0.33501 0.90721 0.66518 1.00000
  Al5 Al 0.00000 0.00000 0.50000 1.00000
  Al6 Al 0.66499 0.09279 0.33482 1.00000
  Zn1 Zn 0.79457 0.36782 0.14525 1.00000
  Zn2 Zn 0.96757 0.33204 0.47418 1.00000
  Zn3 Zn 0.72968 0.23353 0.74271 1.00000
  Zn4 Zn 0.27032 0.76647 0.25729 1.00000
  Zn5 Zn 0.03243 0.66796 0.52582 1.00000
  Zn6 Zn 0.20543 0.63218 0.85475 1.00000
  Zn7 Zn 0.70543 0.86782 0.64525 1.00000
  Zn8 Zn 0.53243 0.83204 0.97418 1.00000
  Zn9 Zn 0.77032 0.73353 0.24271 1.00000
  Zn10 Zn 0.22968 0.26647 0.75729 1.00000
  Zn11 Zn 0.46757 0.16796 0.02582 1.00000
  Zn12 Zn 0.29457 0.13218 0.35475 1.00000
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