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Pu3IrRh2

Alexandria ALEX

Alex-ID: agm033700771 · Space group: C2/m (#12)

Basic Information

Formula
Pu3IrRh2
Alex-ID
agm033700771
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.29
ų
Cell a
7.6599
Å
Cell b
7.6599
Å
Cell c
8.3957
Å
α angle
56.74
°
β angle
123.26
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3IrRh2
Pu
6.00 · 50.0%
Ir
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.4412
eV/atom
Corrected total energy
-138.4138
eV
Raw total energy
-138.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
43.8618
Total magnetisation
29.3083
μB

Additional Information

Prototype ID

AB2C3_6667_spg12

Decomposition

Pu2IrRh PuRh

Computed at

2025-04-15 09:29:51

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: agm033700771).

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 agm033700771
data_agm033700771
_cell_length_a     7.65989
_cell_length_b     7.65989
_cell_length_c     8.39572
_cell_angle_alpha  56.74185
_cell_angle_beta   123.25815
_cell_angle_gamma  143.10766
_cell_volume       241.29421
_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 0.08685 0.91315 0.75194 1.00000
  Pu2 Pu 0.25024 0.74976 0.24389 1.00000
  Pu3 Pu 0.91315 0.08685 0.24806 1.00000
  Pu4 Pu 0.58534 0.41466 0.25353 1.00000
  Pu5 Pu 0.41466 0.58534 0.74647 1.00000
  Pu6 Pu 0.74976 0.25024 0.75611 1.00000
  Ir1 Ir 0.34021 0.65979 0.00222 1.00000
  Ir2 Ir 0.65979 0.34021 0.99778 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.83549 0.16451 0.50778 1.00000
  Rh4 Rh 0.16451 0.83549 0.49222 1.00000
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