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PuAl4Zn

Alexandria ALEX

Alex-ID: agm002251908 · Space group: Pmma (#51)

Basic Information

Formula
PuAl4Zn
Alex-ID
agm002251908
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
224.49
ų
Cell a
4.4308
Å
Cell b
7.3191
Å
Cell c
6.9223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl4Zn
Zn
2.00 · 16.7%
Al
8.00 · 66.7%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-62.1552
eV
Raw total energy
-62.1552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
16.0673
Total magnetisation
11.4834
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

Al6Zn Al3Zn4 PuAl3

Computed at

2019-01-04 17:55:27

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: agm002251908).

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 agm002251908
data_agm002251908
_cell_length_a     4.43076
_cell_length_b     7.31909
_cell_length_c     6.92234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.48549
_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 0.00000 0.26032 0.75000 1.00000
  Zn2 Zn 0.00000 0.73968 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.93830 0.75000 1.00000
  Al4 Al 0.50000 0.06170 0.25000 1.00000
  Al5 Al 0.50000 0.68216 0.05420 1.00000
  Al6 Al 0.50000 0.31784 0.94580 1.00000
  Al7 Al 0.50000 0.68216 0.44580 1.00000
  Al8 Al 0.50000 0.31784 0.55420 1.00000
  Pu1 Pu 0.00000 0.64912 0.75000 1.00000
  Pu2 Pu 0.00000 0.35088 0.25000 1.00000
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