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Pu5CuRh4

Alexandria ALEX

Alex-ID: agm003643000 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu5CuRh4
Alex-ID
agm003643000
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
191.03
ų
Cell a
3.1927
Å
Cell b
3.1927
Å
Cell c
18.7405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5CuRh4
Pu
5.00 · 50.0%
Cu
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5685
eV/atom
Formation energy
0.1888
eV/atom
Corrected total energy
-103.3371
eV
Raw total energy
-103.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.7892
Total magnetisation
11.4548
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

PuCuRh Pu PuRh

Computed at

2022-05-03 17:09:02.643038

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: agm003643000).

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 agm003643000
data_agm003643000
_cell_length_a     3.19269
_cell_length_b     3.19269
_cell_length_c     18.74046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.02670
_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 0.50000 0.50000 0.10888 1.00000
  Pu2 Pu 0.50000 0.50000 0.30783 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.69217 1.00000
  Pu5 Pu 0.50000 0.50000 0.89112 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.21956 1.00000
  Rh2 Rh 0.00000 0.00000 0.40507 1.00000
  Rh3 Rh 0.00000 0.00000 0.59493 1.00000
  Rh4 Rh 0.00000 0.00000 0.78044 1.00000
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