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Pu12Ru4Rh3

Alexandria ALEX

Alex-ID: agm003376971 · Space group: Im-3 (#204)

Basic Information

Formula
Pu12Ru4Rh3
Alex-ID
agm003376971
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
518.31
ų
Cell a
8.7647
Å
Cell b
8.7647
Å
Cell c
8.7647
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu12Ru4Rh3
Pu
12.00 · 63.2%
Ru
4.00 · 21.1%
Rh
3.00 · 15.8%

Energy & Stability

Energy above hull
0.2963
eV/atom
Formation energy
0.0784
eV/atom
Corrected total energy
-229.6511
eV
Raw total energy
-229.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
77.2143
Total magnetisation
62.9254
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

PuRu Pu PuRh

Computed at

2022-02-09 02:06:43.787536

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: agm003376971).

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 agm003376971
data_agm003376971
_cell_length_a     8.76470
_cell_length_b     8.76470
_cell_length_c     8.76470
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       518.31049
_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 0.68270 0.48459 0.80189 1.00000
  Pu2 Pu 0.31730 0.51541 0.19811 1.00000
  Pu3 Pu 0.31730 0.11920 0.80189 1.00000
  Pu4 Pu 0.48459 0.80189 0.68270 1.00000
  Pu5 Pu 0.80189 0.31730 0.11920 1.00000
  Pu6 Pu 0.19811 0.31730 0.51541 1.00000
  Pu7 Pu 0.11920 0.80189 0.31730 1.00000
  Pu8 Pu 0.19811 0.68270 0.88080 1.00000
  Pu9 Pu 0.68270 0.88080 0.19811 1.00000
  Pu10 Pu 0.51541 0.19811 0.31730 1.00000
  Pu11 Pu 0.80189 0.68270 0.48459 1.00000
  Pu12 Pu 0.88080 0.19811 0.68270 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Ru4 Ru 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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