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Ce3Pu2Ru3

Alexandria ALEX

Alex-ID: agm010037404 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Pu2Ru3
Alex-ID
agm010037404
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
366.43
ų
Cell a
6.2905
Å
Cell b
6.2905
Å
Cell c
15.1048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu2Ru3
Ce
6.00 · 37.5%
Pu
4.00 · 25.0%
Ru
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-151.8740
eV
Raw total energy
-151.8740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
36.7155
Total magnetisation
23.4630
μB

Additional Information

Prototype ID

A2B3C3_196_spg63

Decomposition

Pu CeRu

Computed at

2024-04-01 07:50:25

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: agm010037404).

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 agm010037404
data_agm010037404
_cell_length_a     6.29048
_cell_length_b     6.29048
_cell_length_c     15.10481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.18867
_cell_volume       366.42788
_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 0.06539 0.93461 0.62406 1.00000
  Ce2 Ce 0.93461 0.06539 0.12406 1.00000
  Ce3 Ce 0.06539 0.93461 0.87594 1.00000
  Ce4 Ce 0.93461 0.06539 0.37594 1.00000
  Ce5 Ce 0.35839 0.64161 0.75000 1.00000
  Ce6 Ce 0.64161 0.35839 0.25000 1.00000
  Pu1 Pu 0.22979 0.77021 0.07755 1.00000
  Pu2 Pu 0.77021 0.22979 0.57755 1.00000
  Pu3 Pu 0.22979 0.77021 0.42245 1.00000
  Pu4 Pu 0.77021 0.22979 0.92245 1.00000
  Ru1 Ru 0.42562 0.57438 0.56616 1.00000
  Ru2 Ru 0.57438 0.42562 0.06616 1.00000
  Ru3 Ru 0.42562 0.57438 0.93384 1.00000
  Ru4 Ru 0.57438 0.42562 0.43384 1.00000
  Ru5 Ru 0.69219 0.30781 0.75000 1.00000
  Ru6 Ru 0.30781 0.69219 0.25000 1.00000
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