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Pu3RuRh2

Alexandria ALEX

Alex-ID: agm032188472 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3RuRh2
Alex-ID
agm032188472
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
237.48
ų
Cell a
7.5365
Å
Cell b
7.5365
Å
Cell c
6.9866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3RuRh2
Pu
6.00 · 50.0%
Ru
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-137.9055
eV
Raw total energy
-137.9055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
42.9487
Total magnetisation
28.0097
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

PuRu PuRh

Computed at

2025-01-19 04:58:11

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: agm032188472).

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 agm032188472
data_agm032188472
_cell_length_a     7.53650
_cell_length_b     7.53650
_cell_length_c     6.98659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24199
_cell_volume       237.47720
_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 0.83265 0.16735 0.75171 1.00000
  Pu2 Pu 0.50000 0.50000 0.24938 1.00000
  Pu3 Pu 0.16735 0.83265 0.24829 1.00000
  Pu4 Pu 0.83265 0.16735 0.24829 1.00000
  Pu5 Pu 0.16735 0.83265 0.75171 1.00000
  Pu6 Pu 0.50000 0.50000 0.75062 1.00000
  Ru1 Ru 0.33247 0.66753 0.00000 1.00000
  Ru2 Ru 0.66753 0.33247 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.33329 0.66671 0.50000 1.00000
  Rh4 Rh 0.66671 0.33329 0.50000 1.00000
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