Navigation

HEAS Data Platform · Materials Science Database

Ce2PuRu

Alexandria ALEX

Alex-ID: agm005705484 · Space group: Pmmn (#59)

Basic Information

Formula
Ce2PuRu
Alex-ID
agm005705484
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
195.13
ų
Cell a
3.6985
Å
Cell b
4.7929
Å
Cell c
11.0079
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuRu
Ce
4.00 · 50.0%
Pu
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.0983
eV/atom
Corrected total energy
-71.7378
eV
Raw total energy
-71.7378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
22.7560
Total magnetisation
12.1884
μB

Additional Information

Prototype ID

ABC2_8883_spg59

Decomposition

Ce16Ru9 Ce6Pu Pu

Computed at

2023-07-13 12:34:41.766056

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: agm005705484).

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 agm005705484
data_agm005705484
_cell_length_a     3.69853
_cell_length_b     4.79291
_cell_length_c     11.00787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.04896
_cell_angle_gamma  90.00000
_cell_volume       195.13335
_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 0.75046 0.25000 0.24806 1.00000
  Ce2 Ce 0.24954 0.75000 0.75194 1.00000
  Ce3 Ce 0.74655 0.25000 0.92811 1.00000
  Ce4 Ce 0.25345 0.75000 0.07189 1.00000
  Pu1 Pu 0.24993 0.25000 0.51006 1.00000
  Pu2 Pu 0.75007 0.75000 0.48994 1.00000
  Ru1 Ru 0.74959 0.25000 0.70911 1.00000
  Ru2 Ru 0.25041 0.75000 0.29089 1.00000
Get direct link