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Pu5Rh3Se

Alexandria ALEX

Alex-ID: agm072571237 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Rh3Se
Alex-ID
agm072571237
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.94
ų
Cell a
5.8244
Å
Cell b
5.8244
Å
Cell c
7.2479
Å
α angle
83.44
°
β angle
83.44
°
γ angle
117.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Rh3Se
Pu
5.00 · 55.6%
Rh
3.00 · 33.3%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
-0.4360
eV/atom
Corrected total energy
-101.1283
eV
Raw total energy
-101.1283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
36.9812
Total magnetisation
-27.5384
μB

Additional Information

Prototype ID

AB3C5_1199_spg12

Decomposition

PuRh Pu PuSe

Computed at

2024-09-24 21:06:01.075637

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: agm072571237).

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 agm072571237
data_agm072571237
_cell_length_a     5.82445
_cell_length_b     5.82445
_cell_length_c     7.24785
_cell_angle_alpha  83.44278
_cell_angle_beta   83.44278
_cell_angle_gamma  117.40844
_cell_volume       212.93733
_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 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.43559 0.77269 0.18496 1.00000
  Pu3 Pu 0.56441 0.22731 0.81504 1.00000
  Pu4 Pu 0.77269 0.43559 0.18496 1.00000
  Pu5 Pu 0.22731 0.56441 0.81504 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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