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Ce(PuRh)3

Alexandria ALEX

Alex-ID: agm003545791 · Space group: C2/m (#12)

Basic Information

Formula
Ce(PuRh)3
Alex-ID
agm003545791
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.40
ų
Cell a
6.8313
Å
Cell b
6.8313
Å
Cell c
6.6565
Å
α angle
88.36
°
β angle
88.36
°
γ angle
94.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PuRh)3
Ce
2.00 · 14.3%
Pu
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-146.8538
eV
Raw total energy
-146.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
53.7546
Total magnetisation
-11.4039
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

PuRh Pu CeRh

Computed at

2022-04-26 03:23:27.368241

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: agm003545791).

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 agm003545791
data_agm003545791
_cell_length_a     6.83134
_cell_length_b     6.83134
_cell_length_c     6.65650
_cell_angle_alpha  88.36464
_cell_angle_beta   88.36464
_cell_angle_gamma  94.52185
_cell_volume       309.39943
_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
  Ce1 Ce 0.75368 0.75368 0.89692 1.00000
  Ce2 Ce 0.24632 0.24632 0.10308 1.00000
  Pu1 Pu 0.66890 0.66890 0.46860 1.00000
  Pu2 Pu 0.19027 0.80973 0.50000 1.00000
  Pu3 Pu 0.80973 0.19027 0.50000 1.00000
  Pu4 Pu 0.28022 0.71978 0.00000 1.00000
  Pu5 Pu 0.71978 0.28022 0.00000 1.00000
  Pu6 Pu 0.33110 0.33110 0.53140 1.00000
  Rh1 Rh 0.93630 0.93630 0.20364 1.00000
  Rh2 Rh 0.02196 0.48799 0.74797 1.00000
  Rh3 Rh 0.48799 0.02196 0.74797 1.00000
  Rh4 Rh 0.97804 0.51201 0.25203 1.00000
  Rh5 Rh 0.51201 0.97804 0.25203 1.00000
  Rh6 Rh 0.06370 0.06370 0.79636 1.00000
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