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Pu6URh5

Alexandria ALEX

Alex-ID: agm006114972 · Space group: Immm (#71)

Basic Information

Formula
Pu6URh5
Alex-ID
agm006114972
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.67
ų
Cell a
4.6458
Å
Cell b
8.5387
Å
Cell c
8.5387
Å
α angle
121.79
°
β angle
105.79
°
γ angle
105.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6URh5
Rh
5.00 · 41.7%
U
1.00 · 8.3%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-137.9740
eV
Raw total energy
-137.9740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
36.7504
Total magnetisation
-9.1626
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

PuURh2 Pu PuRh

Computed at

2023-09-04 21:50:55.431084

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: agm006114972).

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 agm006114972
data_agm006114972
_cell_length_a     4.64581
_cell_length_b     8.53870
_cell_length_c     8.53870
_cell_angle_alpha  121.78864
_cell_angle_beta   105.78612
_cell_angle_gamma  105.78613
_cell_volume       238.67375
_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
  Rh1 Rh 0.50000 0.17036 0.82964 1.00000
  Rh2 Rh 0.00000 0.32554 0.67446 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 1.00000 0.67446 0.32554 1.00000
  Rh5 Rh 0.50000 0.82964 0.17036 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25480 0.08968 0.41990 1.00000
  Pu2 Pu 0.74520 0.58010 0.91032 1.00000
  Pu3 Pu 0.75623 0.25623 0.25623 1.00000
  Pu4 Pu 0.24377 0.74377 0.74377 1.00000
  Pu5 Pu 0.25480 0.41990 0.08968 1.00000
  Pu6 Pu 0.74520 0.91032 0.58010 1.00000
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