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Pu4RuRh3

Alexandria ALEX

Alex-ID: agm014870193 · Space group: Pmm2 (#25)

Basic Information

Formula
Pu4RuRh3
Alex-ID
agm014870193
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
166.44
ų
Cell a
3.7948
Å
Cell b
3.9587
Å
Cell c
11.0792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4RuRh3
Pu
4.00 · 50.0%
Ru
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.3365
eV/atom
Corrected total energy
-91.3496
eV
Raw total energy
-91.3496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
34.0812
Total magnetisation
9.2926
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

PuRu PuRh

Computed at

2025-01-29 08:00:15

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: agm014870193).

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 agm014870193
data_agm014870193
_cell_length_a     3.79476
_cell_length_b     3.95869
_cell_length_c     11.07922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.43510
_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 0.50000 0.50000 0.35981 1.00000
  Pu2 Pu 0.00000 0.50000 0.86022 1.00000
  Pu3 Pu 0.00000 0.00000 0.13568 1.00000
  Pu4 Pu 0.50000 0.00000 0.64127 1.00000
  Ru1 Ru 0.50000 0.50000 0.09413 1.00000
  Rh1 Rh 0.00000 0.50000 0.59543 1.00000
  Rh2 Rh 0.00000 0.00000 0.40575 1.00000
  Rh3 Rh 0.50000 0.00000 0.90771 1.00000
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