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Pu(ZnAu5)2

Alexandria ALEX

Alex-ID: agm003386280 · Space group: Fmmm (#69)

Basic Information

Formula
Pu(ZnAu5)2
Alex-ID
agm003386280
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
246.84
ų
Cell a
5.5329
Å
Cell b
7.2644
Å
Cell c
7.1948
Å
α angle
81.58
°
β angle
67.39
°
γ angle
67.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ZnAu5)2
Pu
1.00 · 7.7%
Zn
2.00 · 15.4%
Au
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.1820
eV/atom
Corrected total energy
-52.0282
eV
Raw total energy
-52.0282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
19.5695
Total magnetisation
5.5291
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Pu2(ZnAu3)3 ZnAu3 PuAu5

Computed at

2022-02-16 14:26:10.474962

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: agm003386280).

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 agm003386280
data_agm003386280
_cell_length_a     5.53294
_cell_length_b     7.26441
_cell_length_c     7.19484
_cell_angle_alpha  81.57989
_cell_angle_beta   67.38682
_cell_angle_gamma  67.61520
_cell_volume       246.83850
_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 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.33871 0.64980 0.67278 1.00000
  Au2 Au 0.66129 0.35020 0.32722 1.00000
  Au3 Au 0.98851 0.35020 0.67278 1.00000
  Au4 Au 0.01149 0.64980 0.32722 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.28292 0.22420 0.20997 1.00000
  Au8 Au 0.71708 0.77580 0.79003 1.00000
  Au9 Au 0.50711 0.77580 0.20997 1.00000
  Au10 Au 0.49289 0.22420 0.79003 1.00000
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