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Pu4Ir2Rh

Alexandria ALEX

Alex-ID: agm012866751 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Ir2Rh
Alex-ID
agm012866751
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.10
ų
Cell a
5.7149
Å
Cell b
5.7149
Å
Cell c
8.3119
Å
α angle
57.26
°
β angle
122.74
°
γ angle
134.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ir2Rh
Pu
4.00 · 57.1%
Ir
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-85.2771
eV
Raw total energy
-85.2771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
26.4981
Total magnetisation
21.1424
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

Pu2IrRh Pu5Ir3 PuRh

Computed at

2025-05-22 12:38:01

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: agm012866751).

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 agm012866751
data_agm012866751
_cell_length_a     5.71487
_cell_length_b     5.71487
_cell_length_c     8.31192
_cell_angle_alpha  57.25694
_cell_angle_beta   122.74306
_cell_angle_gamma  134.80245
_cell_volume       156.09841
_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 0.91375 0.08625 0.11346 1.00000
  Pu2 Pu 0.08625 0.91375 0.88654 1.00000
  Pu3 Pu 0.69299 0.30701 0.57433 1.00000
  Pu4 Pu 0.30701 0.69299 0.42567 1.00000
  Ir1 Ir 0.65820 0.34180 0.15913 1.00000
  Ir2 Ir 0.34180 0.65820 0.84087 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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