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Pu3Cr2Ru7

Alexandria ALEX

Alex-ID: agm024656674 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Cr2Ru7
Alex-ID
agm024656674
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.61
ų
Cell a
8.7718
Å
Cell b
8.7718
Å
Cell c
8.7718
Å
α angle
35.62
°
β angle
35.62
°
γ angle
35.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cr2Ru7
Pu
3.00 · 25.0%
Cr
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-126.8712
eV
Raw total energy
-126.8712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
31.6902
Total magnetisation
6.2978
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PuRu2 Ru Cr

Computed at

2025-05-16 00:09:33

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: agm024656674).

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 agm024656674
data_agm024656674
_cell_length_a     8.77185
_cell_length_b     8.77185
_cell_length_c     8.77185
_cell_angle_alpha  35.61786
_cell_angle_beta   35.61786
_cell_angle_gamma  35.61786
_cell_volume       204.61447
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.14025 0.14025 0.14025 1.00000
  Pu3 Pu 0.85975 0.85975 0.85975 1.00000
  Cr1 Cr 0.33967 0.33967 0.33967 1.00000
  Cr2 Cr 0.66033 0.66033 0.66033 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07177 0.58471 0.58471 1.00000
  Ru3 Ru 0.58471 0.58471 0.07177 1.00000
  Ru4 Ru 0.58471 0.07177 0.58471 1.00000
  Ru5 Ru 0.92823 0.41529 0.41529 1.00000
  Ru6 Ru 0.41529 0.92823 0.41529 1.00000
  Ru7 Ru 0.41529 0.41529 0.92823 1.00000
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