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CePu2Ru

Alexandria ALEX

Alex-ID: agm005687789 · Space group: Pnma (#62)

Basic Information

Formula
CePu2Ru
Alex-ID
agm005687789
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
377.69
ų
Cell a
6.0428
Å
Cell b
6.8468
Å
Cell c
9.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2Ru
Ce
4.00 · 25.0%
Pu
8.00 · 50.0%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-176.6948
eV
Raw total energy
-176.6948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
47.2851
Total magnetisation
46.1431
μB

Additional Information

Prototype ID

ABC2_7785_spg62

Decomposition

Pu CeRu

Computed at

2023-07-15 15:03:14.327034

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: agm005687789).

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 agm005687789
data_agm005687789
_cell_length_a     6.04281
_cell_length_b     6.84677
_cell_length_c     9.12879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.69143
_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 0.37472 0.25000 0.95987 1.00000
  Ce2 Ce 0.87472 0.75000 0.54013 1.00000
  Ce3 Ce 0.62528 0.75000 0.04013 1.00000
  Ce4 Ce 0.12528 0.25000 0.45987 1.00000
  Pu1 Pu 0.89254 0.02871 0.81586 1.00000
  Pu2 Pu 0.39254 0.97129 0.68414 1.00000
  Pu3 Pu 0.10746 0.52871 0.18414 1.00000
  Pu4 Pu 0.60746 0.47129 0.31586 1.00000
  Pu5 Pu 0.10746 0.97129 0.18414 1.00000
  Pu6 Pu 0.60746 0.02871 0.31586 1.00000
  Pu7 Pu 0.89254 0.47129 0.81586 1.00000
  Pu8 Pu 0.39254 0.52871 0.68414 1.00000
  Ru1 Ru 0.68531 0.25000 0.57282 1.00000
  Ru2 Ru 0.18531 0.75000 0.92718 1.00000
  Ru3 Ru 0.31469 0.75000 0.42718 1.00000
  Ru4 Ru 0.81469 0.25000 0.07282 1.00000
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