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PuZn3Au

Alexandria ALEX

Alex-ID: agm005725823 · Space group: Imm2 (#44)

Basic Information

Formula
PuZn3Au
Alex-ID
agm005725823
Elements
3
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
94.92
ų
Cell a
5.0314
Å
Cell b
5.0314
Å
Cell c
5.0567
Å
α angle
103.03
°
β angle
122.45
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn3Au
Pu
1.00 · 20.0%
Zn
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-22.4518
eV
Raw total energy
-22.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.0705
Total magnetisation
5.4011
μB

Additional Information

Prototype ID

ABC3_906_spg8

Decomposition

Pu2Zn16Au PuZn9Au2 PuZnAu

Computed at

2023-07-06 05:31:14.979797

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: agm005725823).

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 agm005725823
data_agm005725823
_cell_length_a     5.03140
_cell_length_b     5.03140
_cell_length_c     5.05667
_cell_angle_alpha  103.03327
_cell_angle_beta   122.44670
_cell_angle_gamma  103.54098
_cell_volume       94.91842
_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 0.60075 0.59825 0.19901 1.00000
  Zn1 Zn 0.40334 0.90784 0.70683 1.00000
  Zn2 Zn 0.79899 0.30348 0.70683 1.00000
  Zn3 Zn 0.09585 0.89452 0.99037 1.00000
  Au1 Au 0.10410 0.29895 0.40305 1.00000
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