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HEAS Data Platform · Materials Science Database

Ac5PuIr5

Alexandria ALEX

Alex-ID: agm003673845 · Space group: C2/m (#12)

Basic Information

Formula
Ac5PuIr5
Alex-ID
agm003673845
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.19
ų
Cell a
5.9637
Å
Cell b
7.3638
Å
Cell c
8.5686
Å
α angle
107.38
°
β angle
90.00
°
γ angle
113.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5PuIr5
Ac
5.00 · 45.5%
Pu
1.00 · 9.1%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.4882
eV/atom
Corrected total energy
-84.5495
eV
Raw total energy
-84.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
14.1296
Total magnetisation
4.6437
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ac7Ir5 Ac2Ir PuIr2

Computed at

2022-04-09 13:43:50.907539

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: agm003673845).

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 agm003673845
data_agm003673845
_cell_length_a     5.96367
_cell_length_b     7.36384
_cell_length_c     8.56863
_cell_angle_alpha  107.37972
_cell_angle_beta   90.00000
_cell_angle_gamma  113.88669
_cell_volume       325.18746
_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
  Ac1 Ac 0.67655 0.35310 0.32442 1.00000
  Ac2 Ac 0.67094 0.34187 0.84477 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.32906 0.65813 0.15523 1.00000
  Ac5 Ac 0.32345 0.64690 0.67558 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.85268 0.70536 0.16692 1.00000
  Ir2 Ir 0.84556 0.69113 0.68133 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.15444 0.30887 0.31867 1.00000
  Ir5 Ir 0.14732 0.29464 0.83308 1.00000
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