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Pu6U8Ru

Alexandria ALEX

Alex-ID: agm072107366 · Space group: R-3 (#148)

Basic Information

Formula
Pu6U8Ru
Alex-ID
agm072107366
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
289.99
ų
Cell a
6.6684
Å
Cell b
6.6684
Å
Cell c
6.6684
Å
α angle
82.77
°
β angle
82.77
°
γ angle
82.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6U8Ru
Pu
6.00 · 40.0%
U
8.00 · 53.3%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
0.2449
eV/atom
Corrected total energy
-181.8997
eV
Raw total energy
-181.8997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_58_spg148

Decomposition

U4Ru Pu U

Computed at

2024-10-07 06:35:44.453271

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: agm072107366).

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 agm072107366
data_agm072107366
_cell_length_a     6.66835
_cell_length_b     6.66835
_cell_length_c     6.66835
_cell_angle_alpha  82.76830
_cell_angle_beta   82.76830
_cell_angle_gamma  82.76830
_cell_volume       289.99258
_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 0.17166 0.63386 0.33846 1.00000
  Pu2 Pu 0.33846 0.17166 0.63386 1.00000
  Pu3 Pu 0.63386 0.33846 0.17166 1.00000
  Pu4 Pu 0.82834 0.36614 0.66154 1.00000
  Pu5 Pu 0.66154 0.82834 0.36614 1.00000
  Pu6 Pu 0.36614 0.66154 0.82834 1.00000
  U1 U 0.27538 0.27538 0.27538 1.00000
  U2 U 0.72462 0.72462 0.72462 1.00000
  U3 U 0.88416 0.14290 0.38197 1.00000
  U4 U 0.38197 0.88416 0.14290 1.00000
  U5 U 0.14290 0.38197 0.88416 1.00000
  U6 U 0.11584 0.85710 0.61803 1.00000
  U7 U 0.61803 0.11584 0.85710 1.00000
  U8 U 0.85710 0.61803 0.11584 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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