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Pu5PaRh6

Alexandria ALEX

Alex-ID: agm006115041 · Space group: Immm (#71)

Basic Information

Formula
Pu5PaRh6
Alex-ID
agm006115041
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.09
ų
Cell a
4.7879
Å
Cell b
7.0359
Å
Cell c
8.3794
Å
α angle
114.86
°
β angle
106.66
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5PaRh6
Pa
1.00 · 8.3%
Rh
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.4653
eV/atom
Corrected total energy
-130.8509
eV
Raw total energy
-130.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
52.1871
Total magnetisation
5.7424
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PaRh3 Pu PuRh

Computed at

2023-09-05 00:49:53.296666

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: agm006115041).

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 agm006115041
data_agm006115041
_cell_length_a     4.78792
_cell_length_b     7.03592
_cell_length_c     8.37937
_cell_angle_alpha  114.86320
_cell_angle_beta   106.65540
_cell_angle_gamma  89.87615
_cell_volume       243.08642
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.84492 0.62161 0.68898 1.00000
  Rh2 Rh 0.84406 0.06736 0.68898 1.00000
  Rh3 Rh 0.49989 0.78492 0.00000 1.00000
  Rh4 Rh 0.50011 0.21508 1.00000 1.00000
  Rh5 Rh 0.15594 0.93264 0.31102 1.00000
  Rh6 Rh 0.15508 0.37839 0.31102 1.00000
  Pu1 Pu 0.68856 0.18856 0.37713 1.00000
  Pu2 Pu 0.34164 0.34164 0.68329 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.65836 0.65836 0.31671 1.00000
  Pu5 Pu 0.31144 0.81144 0.62287 1.00000
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