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Pu12Ir6Rh

Alexandria ALEX

Alex-ID: agm003691981 · Space group: R-3 (#148)

Basic Information

Formula
Pu12Ir6Rh
Alex-ID
agm003691981
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
387.69
ų
Cell a
7.3217
Å
Cell b
7.3217
Å
Cell c
7.3217
Å
α angle
95.02
°
β angle
95.02
°
γ angle
95.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu12Ir6Rh
Pu
12.00 · 63.2%
Ir
6.00 · 31.6%
Rh
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-237.8815
eV
Raw total energy
-237.8814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
62.6993
Total magnetisation
0.1433
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Pu5Ir3 Pu PuRh

Computed at

2022-04-13 09:20:20.117153

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: agm003691981).

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 agm003691981
data_agm003691981
_cell_length_a     7.32169
_cell_length_b     7.32169
_cell_length_c     7.32169
_cell_angle_alpha  95.02058
_cell_angle_beta   95.02058
_cell_angle_gamma  95.02058
_cell_volume       387.69428
_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 0.82291 0.53034 0.40172 1.00000
  Pu2 Pu 0.40172 0.82291 0.53034 1.00000
  Pu3 Pu 0.53034 0.40172 0.82291 1.00000
  Pu4 Pu 0.17709 0.46966 0.59828 1.00000
  Pu5 Pu 0.59828 0.17709 0.46966 1.00000
  Pu6 Pu 0.46966 0.59828 0.17709 1.00000
  Pu7 Pu 0.08124 0.15284 0.39535 1.00000
  Pu8 Pu 0.84716 0.60465 0.91876 1.00000
  Pu9 Pu 0.60465 0.91876 0.84716 1.00000
  Pu10 Pu 0.91876 0.84716 0.60465 1.00000
  Pu11 Pu 0.15284 0.39535 0.08124 1.00000
  Pu12 Pu 0.39535 0.08124 0.15284 1.00000
  Ir1 Ir 0.74454 0.89397 0.23644 1.00000
  Ir2 Ir 0.76356 0.25546 0.10603 1.00000
  Ir3 Ir 0.10603 0.76356 0.25546 1.00000
  Ir4 Ir 0.25546 0.10603 0.76356 1.00000
  Ir5 Ir 0.23644 0.74454 0.89397 1.00000
  Ir6 Ir 0.89397 0.23644 0.74454 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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