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Pu2OsRu3

Alexandria ALEX

Alex-ID: agm005681550 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2OsRu3
Alex-ID
agm005681550
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
211.99
ų
Cell a
5.3806
Å
Cell b
5.3806
Å
Cell c
8.4550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2OsRu3
Pu
4.00 · 33.3%
Os
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.1147
eV/atom
Corrected total energy
-136.8182
eV
Raw total energy
-136.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8141
Total magnetisation
17.2328
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

PuRu2 Os2Ru PuRu

Computed at

2023-08-24 16:06:13.130797

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: agm005681550).

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 agm005681550
data_agm005681550
_cell_length_a     5.38063
_cell_length_b     5.38063
_cell_length_c     8.45499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99996
_cell_volume       211.98747
_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 0.66667 0.33333 0.42909 1.00000
  Pu2 Pu 0.33333 0.66667 0.57091 1.00000
  Pu3 Pu 0.33333 0.66667 0.92909 1.00000
  Pu4 Pu 0.66667 0.33333 0.07091 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.17074 0.34148 0.25000 1.00000
  Ru2 Ru 0.34148 0.17074 0.75000 1.00000
  Ru3 Ru 0.82926 0.65852 0.75000 1.00000
  Ru4 Ru 0.17074 0.82926 0.25000 1.00000
  Ru5 Ru 0.82926 0.17074 0.75000 1.00000
  Ru6 Ru 0.65852 0.82926 0.25000 1.00000
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