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Pu4Rh3

Alexandria ALEX

Alex-ID: agm010045402 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Rh3
Alex-ID
agm010045402
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.28
ų
Cell a
5.4166
Å
Cell b
5.4166
Å
Cell c
7.5651
Å
α angle
90.81
°
β angle
90.81
°
γ angle
40.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Rh3
Pu
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.2991
eV/atom
Corrected total energy
-81.4755
eV
Raw total energy
-81.4755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
24.8657
Total magnetisation
21.4748
μB

Additional Information

Prototype ID

A3B4_22_spg8

Decomposition

PuRh Pu

Computed at

2024-06-01 13:29:44.456529

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: agm010045402).

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 agm010045402
data_agm010045402
_cell_length_a     5.41662
_cell_length_b     5.41662
_cell_length_c     7.56509
_cell_angle_alpha  90.81496
_cell_angle_beta   90.81496
_cell_angle_gamma  40.20997
_cell_volume       143.27773
_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 0.69906 0.69906 0.16001 1.00000
  Pu2 Pu 0.30094 0.30094 0.83999 1.00000
  Pu3 Pu 0.43264 0.43264 0.29536 1.00000
  Pu4 Pu 0.56736 0.56736 0.70464 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.85414 0.85414 0.55483 1.00000
  Rh3 Rh 0.14586 0.14586 0.44517 1.00000
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