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Pu8Mg6Ru

Alexandria ALEX

Alex-ID: agm072145472 · Space group: R-3m (#166)

Basic Information

Formula
Pu8Mg6Ru
Alex-ID
agm072145472
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
391.55
ų
Cell a
7.4567
Å
Cell b
7.4567
Å
Cell c
7.4567
Å
α angle
78.21
°
β angle
78.21
°
γ angle
78.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Mg6Ru
Pu
8.00 · 53.3%
Mg
6.00 · 40.0%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2607
eV/atom
Formation energy
0.2277
eV/atom
Corrected total energy
-130.0835
eV
Raw total energy
-130.0834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
49.0082
Total magnetisation
46.1085
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Pu(Mg2Ru)2 Mg44Ru7 Pu

Computed at

2024-10-06 18:15:27.229870

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: agm072145472).

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 agm072145472
data_agm072145472
_cell_length_a     7.45666
_cell_length_b     7.45666
_cell_length_c     7.45666
_cell_angle_alpha  78.21289
_cell_angle_beta   78.21289
_cell_angle_gamma  78.21289
_cell_volume       391.54575
_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 0.22787 0.22787 0.22787 1.00000
  Pu2 Pu 0.77213 0.77213 0.77213 1.00000
  Pu3 Pu 0.92722 0.37008 0.92722 1.00000
  Pu4 Pu 0.92722 0.92722 0.37008 1.00000
  Pu5 Pu 0.37008 0.92722 0.92722 1.00000
  Pu6 Pu 0.07278 0.62992 0.07278 1.00000
  Pu7 Pu 0.07278 0.07278 0.62992 1.00000
  Pu8 Pu 0.62992 0.07278 0.07278 1.00000
  Mg1 Mg 0.53450 0.53450 0.18705 1.00000
  Mg2 Mg 0.18705 0.53450 0.53450 1.00000
  Mg3 Mg 0.53450 0.18705 0.53450 1.00000
  Mg4 Mg 0.46550 0.46550 0.81295 1.00000
  Mg5 Mg 0.81295 0.46550 0.46550 1.00000
  Mg6 Mg 0.46550 0.81295 0.46550 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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