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Ce3PuRh4

Alexandria ALEX

Alex-ID: agm017665682 · Space group: Pmm2 (#25)

Basic Information

Formula
Ce3PuRh4
Alex-ID
agm017665682
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
172.87
ų
Cell a
3.8629
Å
Cell b
4.0367
Å
Cell c
11.0863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PuRh4
Ce
3.00 · 37.5%
Pu
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.6994
eV/atom
Corrected total energy
-67.1344
eV
Raw total energy
-67.1344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.3324
Total magnetisation
6.0449
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

PuRh CeRh

Computed at

2025-07-01 09:38:36

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: agm017665682).

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 agm017665682
data_agm017665682
_cell_length_a     3.86288
_cell_length_b     4.03668
_cell_length_c     11.08629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.87105
_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 0.50000 0.00000 0.86266 1.00000
  Ce2 Ce 0.50000 0.50000 0.14257 1.00000
  Ce3 Ce 0.00000 0.50000 0.63357 1.00000
  Pu1 Pu 0.00000 0.00000 0.36421 1.00000
  Rh1 Rh 0.00000 0.00000 0.09625 1.00000
  Rh2 Rh 0.50000 0.00000 0.59586 1.00000
  Rh3 Rh 0.50000 0.50000 0.40196 1.00000
  Rh4 Rh 0.00000 0.50000 0.90292 1.00000
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