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Pu4CoRu3

Alexandria ALEX

Alex-ID: agm006076897 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu4CoRu3
Alex-ID
agm006076897
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.72
ų
Cell a
4.7288
Å
Cell b
4.7288
Å
Cell c
7.6029
Å
α angle
108.08
°
β angle
108.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4CoRu3
Ru
3.00 · 37.5%
Co
1.00 · 12.5%
Pu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-93.0152
eV
Raw total energy
-93.0152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0145
Total magnetisation
17.1557
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

PuCo2 Pu PuRu

Computed at

2023-09-23 05:09:46.104151

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: agm006076897).

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 agm006076897
data_agm006076897
_cell_length_a     4.72881
_cell_length_b     4.72878
_cell_length_c     7.60288
_cell_angle_alpha  108.08343
_cell_angle_beta   108.11878
_cell_angle_gamma  90.00000
_cell_volume       152.72098
_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
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.75018 0.25020 0.50036 1.00000
  Ru3 Ru 0.24982 0.74980 0.49964 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.37657 0.37653 0.75314 1.00000
  Pu2 Pu 0.62343 0.62347 0.24686 1.00000
  Pu3 Pu 0.12343 0.12343 0.24686 1.00000
  Pu4 Pu 0.87657 0.87657 0.75314 1.00000
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