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Ce4PuRh2

Alexandria ALEX

Alex-ID: agm003451963 · Space group: P1 (#1)

Basic Information

Formula
Ce4PuRh2
Alex-ID
agm003451963
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
336.23
ų
Cell a
8.3298
Å
Cell b
7.2550
Å
Cell c
8.3342
Å
α angle
125.63
°
β angle
109.70
°
γ angle
100.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4PuRh2
Ce
8.00 · 57.1%
Pu
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.3535
eV/atom
Corrected total energy
-110.4901
eV
Raw total energy
-110.4901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
23.2268
Total magnetisation
2.7571
μB

Additional Information

Prototype ID

AB2C4_1167_spg8

Decomposition

Ce6Pu Pu CeRh

Computed at

2022-03-01 09:14:06.935056

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: agm003451963).

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 agm003451963
data_agm003451963
_cell_length_a     8.32979
_cell_length_b     7.25498
_cell_length_c     8.33416
_cell_angle_alpha  125.62942
_cell_angle_beta   109.69599
_cell_angle_gamma  100.23944
_cell_volume       336.22703
_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 0.87407 0.03477 0.16910 1.00000
  Ce2 Ce 0.37141 0.58864 0.20832 1.00000
  Ce3 Ce 0.90895 0.60605 0.70265 1.00000
  Ce4 Ce 0.83634 0.15538 0.81342 1.00000
  Ce5 Ce 0.34987 0.16919 0.32460 1.00000
  Ce6 Ce 0.36273 0.09171 0.72468 1.00000
  Ce7 Ce 0.40348 0.70806 0.84915 1.00000
  Ce8 Ce 0.85372 0.70170 0.30353 1.00000
  Pu1 Pu 0.15077 0.56331 0.41418 1.00000
  Pu2 Pu 0.13525 0.09708 0.96075 1.00000
  Rh1 Rh 0.65060 0.44722 0.79803 1.00000
  Rh2 Rh 0.64637 0.01976 0.37229 1.00000
  Rh3 Rh 0.60902 0.28322 0.18446 1.00000
  Rh4 Rh 0.09742 0.28393 0.67483 1.00000
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