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PuIrRu

Alexandria ALEX

Alex-ID: agm016743249 · Space group: Amm2 (#38)

Basic Information

Formula
PuIrRu
Alex-ID
agm016743249
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
214.47
ų
Cell a
5.3665
Å
Cell b
5.3665
Å
Cell c
8.6162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuIrRu
Pu
4.00 · 33.3%
Ir
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3631
eV/atom
Corrected total energy
-134.2321
eV
Raw total energy
-134.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
31.7616
Total magnetisation
17.3714
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

PuIrRu

Computed at

2024-12-06 04:08:14

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: agm016743249).

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 agm016743249
data_agm016743249
_cell_length_a     5.36647
_cell_length_b     5.36647
_cell_length_c     8.61624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.19661
_cell_volume       214.46786
_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 0.66700 0.33300 0.68040 1.00000
  Pu2 Pu 0.33336 0.66664 0.81991 1.00000
  Pu3 Pu 0.33336 0.66664 0.18009 1.00000
  Pu4 Pu 0.66700 0.33300 0.31960 1.00000
  Ir1 Ir 0.17155 0.82845 0.50000 1.00000
  Ir2 Ir 0.83066 0.66093 0.00000 1.00000
  Ir3 Ir 0.33907 0.16934 0.00000 1.00000
  Ir4 Ir 0.83043 0.16957 0.00000 1.00000
  Ru1 Ru 0.99861 0.00139 0.74782 1.00000
  Ru2 Ru 0.99861 0.00139 0.25218 1.00000
  Ru3 Ru 0.17224 0.34060 0.50000 1.00000
  Ru4 Ru 0.65940 0.82776 0.50000 1.00000
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