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Pu5IrAu

Alexandria ALEX

Alex-ID: agm005804491 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu5IrAu
Alex-ID
agm005804491
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.13
ų
Cell a
4.8427
Å
Cell b
4.8425
Å
Cell c
7.5109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5IrAu
Pu
5.00 · 71.4%
Ir
1.00 · 14.3%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.1486
eV/atom
Corrected total energy
-84.8381
eV
Raw total energy
-84.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
30.9657
Total magnetisation
29.5266
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Pu5IrAu4 Pu5Ir3 Pu

Computed at

2023-07-14 06:45:09.507518

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: agm005804491).

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 agm005804491
data_agm005804491
_cell_length_a     4.84270
_cell_length_b     4.84245
_cell_length_c     7.51089
_cell_angle_alpha  90.00016
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.13429
_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 0.50000 0.78136 1.00000
  Pu2 Pu 0.00000 0.50000 0.21864 1.00000
  Pu3 Pu 0.50000 0.00000 0.78135 1.00000
  Pu4 Pu 0.50000 1.00000 0.21865 1.00000
  Pu5 Pu 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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