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PuOsRu

Alexandria ALEX

Alex-ID: agm005691277 · Space group: Imma (#74)

Basic Information

Formula
PuOsRu
Alex-ID
agm005691277
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
107.20
ų
Cell a
5.2157
Å
Cell b
5.3420
Å
Cell c
5.3420
Å
α angle
60.91
°
β angle
60.78
°
γ angle
60.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuOsRu
Pu
2.00 · 33.3%
Os
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.1056
eV/atom
Corrected total energy
-70.3083
eV
Raw total energy
-70.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.9715
Total magnetisation
8.4540
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Os5Ru PuOs2 PuRu

Computed at

2023-06-18 08:31:45.428114

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: agm005691277).

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 agm005691277
data_agm005691277
_cell_length_a     5.21573
_cell_length_b     5.34199
_cell_length_c     5.34199
_cell_angle_alpha  60.90820
_cell_angle_beta   60.77881
_cell_angle_gamma  60.77882
_cell_volume       107.19647
_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 0.87476 0.37524 0.37524 1.00000
  Pu2 Pu 0.12524 0.62476 0.62476 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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