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Pu2Al5Zn12

Alexandria ALEX

Alex-ID: agm005679954 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Al5Zn12
Alex-ID
agm005679954
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.00
ų
Cell a
6.8780
Å
Cell b
6.8780
Å
Cell c
6.8780
Å
α angle
82.66
°
β angle
82.66
°
γ angle
82.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Al5Zn12
Pu
2.00 · 10.5%
Al
5.00 · 26.3%
Zn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.1329
eV/atom
Corrected total energy
-65.2545
eV
Raw total energy
-65.2545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4239
Total magnetisation
11.1458
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Pu2Al2Zn15 Al3Zn4 PuAl3

Computed at

2023-06-23 01:43:00.483217

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: agm005679954).

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 agm005679954
data_agm005679954
_cell_length_a     6.87800
_cell_length_b     6.87800
_cell_length_c     6.87800
_cell_angle_alpha  82.65676
_cell_angle_beta   82.65677
_cell_angle_gamma  82.65677
_cell_volume       317.99955
_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 0.67374 0.67374 0.67374 1.00000
  Pu2 Pu 0.32626 0.32626 0.32626 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.90142 0.90142 0.90142 1.00000
  Al5 Al 0.09858 0.09858 0.09858 1.00000
  Zn1 Zn 0.30016 0.69984 1.00000 1.00000
  Zn2 Zn 0.69984 0.00000 0.30016 1.00000
  Zn3 Zn 0.00000 0.30016 0.69984 1.00000
  Zn4 Zn 0.69984 0.30016 0.00000 1.00000
  Zn5 Zn 0.30016 1.00000 0.69984 1.00000
  Zn6 Zn 1.00000 0.69984 0.30016 1.00000
  Zn7 Zn 0.35658 0.35658 0.83594 1.00000
  Zn8 Zn 0.35658 0.83594 0.35658 1.00000
  Zn9 Zn 0.83594 0.35658 0.35658 1.00000
  Zn10 Zn 0.64342 0.16406 0.64342 1.00000
  Zn11 Zn 0.64342 0.64342 0.16406 1.00000
  Zn12 Zn 0.16406 0.64342 0.64342 1.00000
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