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Pu5Rh3

Alexandria ALEX

Alex-ID: agm007995700 · Space group: I4/mcm (#140)

Basic Information

Formula
Pu5Rh3
Alex-ID
agm007995700
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
352.51
ų
Cell a
7.5830
Å
Cell b
7.5830
Å
Cell c
8.1449
Å
α angle
117.75
°
β angle
117.75
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Rh3
Pu
10.00 · 62.5%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.3155
eV/atom
Corrected total energy
-192.4762
eV
Raw total energy
-192.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
74.2263
Total magnetisation
33.1893
μB

Additional Information

Prototype ID

A3B5_79_spg15

Decomposition

PuRh Pu

Computed at

2025-02-11 07:59:34.936140

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: agm007995700).

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 agm007995700
data_agm007995700
_cell_length_a     7.58303
_cell_length_b     7.58303
_cell_length_c     8.14490
_cell_angle_alpha  117.74931
_cell_angle_beta   117.75074
_cell_angle_gamma  89.98642
_cell_volume       352.51249
_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 0.01379 0.51371 0.69632 1.00000
  Pu2 Pu 0.48637 0.31755 0.30379 1.00000
  Pu3 Pu 0.98621 0.48629 0.30368 1.00000
  Pu4 Pu 0.18255 0.01370 0.69621 1.00000
  Pu5 Pu 0.68253 0.18263 0.69618 1.00000
  Pu6 Pu 0.51363 0.68245 0.69621 1.00000
  Pu7 Pu 0.50000 0.50000 0.00000 1.00000
  Pu8 Pu 0.81745 0.98630 0.30379 1.00000
  Pu9 Pu 0.31747 0.81737 0.30382 1.00000
  Pu10 Pu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.86535 0.63455 1.00000 1.00000
  Rh2 Rh 0.24994 0.24999 0.49995 1.00000
  Rh3 Rh 0.13465 0.36545 0.00000 1.00000
  Rh4 Rh 0.63444 0.13454 0.99978 1.00000
  Rh5 Rh 0.36556 0.86546 0.00022 1.00000
  Rh6 Rh 0.75006 0.75001 0.50005 1.00000
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