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Ac3PuIr3

Alexandria ALEX

Alex-ID: agm003545392 · Space group: C2/m (#12)

Basic Information

Formula
Ac3PuIr3
Alex-ID
agm003545392
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.39
ų
Cell a
7.5386
Å
Cell b
7.5386
Å
Cell c
7.6084
Å
α angle
91.11
°
β angle
91.11
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PuIr3
Ac
6.00 · 42.9%
Pu
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-112.0819
eV
Raw total energy
-112.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
19.9485
Total magnetisation
10.1890
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

PuIr Ac2Ir PuIr2

Computed at

2022-03-25 10:31:03.332324

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: agm003545392).

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 agm003545392
data_agm003545392
_cell_length_a     7.53859
_cell_length_b     7.53859
_cell_length_c     7.60836
_cell_angle_alpha  91.10529
_cell_angle_beta   91.10529
_cell_angle_gamma  109.48534
_cell_volume       407.39380
_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 0.62724 0.62724 0.34015 1.00000
  Ac2 Ac 0.15976 0.84024 0.50000 1.00000
  Ac3 Ac 0.84024 0.15976 0.50000 1.00000
  Ac4 Ac 0.23866 0.76134 0.00000 1.00000
  Ac5 Ac 0.76134 0.23866 0.00000 1.00000
  Ac6 Ac 0.37276 0.37276 0.65985 1.00000
  Pu1 Pu 0.76428 0.76428 0.87023 1.00000
  Pu2 Pu 0.23572 0.23572 0.12977 1.00000
  Ir1 Ir 0.92865 0.92865 0.18163 1.00000
  Ir2 Ir 0.84446 0.50947 0.68517 1.00000
  Ir3 Ir 0.50947 0.84446 0.68517 1.00000
  Ir4 Ir 0.15554 0.49053 0.31483 1.00000
  Ir5 Ir 0.49053 0.15554 0.31483 1.00000
  Ir6 Ir 0.07135 0.07135 0.81837 1.00000
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