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AcPuIr

Alexandria ALEX

Alex-ID: agm005677684 · Space group: P2_1/m (#11)

Basic Information

Formula
AcPuIr
Alex-ID
agm005677684
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
485.73
ų
Cell a
4.6486
Å
Cell b
7.6946
Å
Cell c
13.5812
Å
α angle
90.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPuIr
Ac
6.00 · 33.3%
Pu
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-171.2009
eV
Raw total energy
-171.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
56.0729
Total magnetisation
11.3248
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Pu5Ir3 Ac2Ir Pu

Computed at

2023-06-18 00:17:09.478612

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: agm005677684).

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 agm005677684
data_agm005677684
_cell_length_a     4.64862
_cell_length_b     7.69457
_cell_length_c     13.58117
_cell_angle_alpha  90.90058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.72700
_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 0.75000 0.51772 0.37896 1.00000
  Ac2 Ac 0.25000 0.98835 0.70944 1.00000
  Ac3 Ac 0.75000 0.01165 0.29056 1.00000
  Ac4 Ac 0.75000 0.63905 0.08371 1.00000
  Ac5 Ac 0.25000 0.48228 0.62104 1.00000
  Ac6 Ac 0.25000 0.36095 0.91629 1.00000
  Pu1 Pu 0.25000 0.98895 0.08541 1.00000
  Pu2 Pu 0.25000 0.85149 0.45420 1.00000
  Pu3 Pu 0.75000 0.64658 0.79089 1.00000
  Pu4 Pu 0.75000 0.14851 0.54580 1.00000
  Pu5 Pu 0.25000 0.35342 0.20911 1.00000
  Pu6 Pu 0.75000 0.01105 0.91459 1.00000
  Ir1 Ir 0.25000 0.77356 0.89976 1.00000
  Ir2 Ir 0.75000 0.27216 0.75678 1.00000
  Ir3 Ir 0.75000 0.77356 0.56966 1.00000
  Ir4 Ir 0.75000 0.22644 0.10024 1.00000
  Ir5 Ir 0.25000 0.22644 0.43034 1.00000
  Ir6 Ir 0.25000 0.72784 0.24322 1.00000
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