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PuZn5Au2

Alexandria ALEX

Alex-ID: agm003476366 · Space group: Immm (#71)

Basic Information

Formula
PuZn5Au2
Alex-ID
agm003476366
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.97
ų
Cell a
3.1632
Å
Cell b
7.0149
Å
Cell c
7.0149
Å
α angle
73.13
°
β angle
76.97
°
γ angle
76.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn5Au2
Pu
1.00 · 12.5%
Zn
5.00 · 62.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.2020
eV/atom
Corrected total energy
-28.8937
eV
Raw total energy
-28.8937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.4333
Total magnetisation
5.5607
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

PuZn3Au2 PuZn9Au2

Computed at

2022-02-23 07:22:27.996726

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: agm003476366).

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 agm003476366
data_agm003476366
_cell_length_a     3.16322
_cell_length_b     7.01489
_cell_length_c     7.01489
_cell_angle_alpha  73.12660
_cell_angle_beta   76.96979
_cell_angle_gamma  76.96979
_cell_volume       142.96761
_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
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.62934 0.58813 0.15319 1.00000
  Zn3 Zn 0.37066 0.41187 0.84681 1.00000
  Zn4 Zn 0.37066 0.84681 0.41187 1.00000
  Zn5 Zn 0.62934 0.15319 0.58813 1.00000
  Au1 Au 0.75105 0.74895 0.74895 1.00000
  Au2 Au 0.24895 0.25105 0.25105 1.00000
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