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Pu3Fe7Os2

Alexandria ALEX

Alex-ID: agm024805227 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Fe7Os2
Alex-ID
agm024805227
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.35
ų
Cell a
9.0989
Å
Cell b
9.0989
Å
Cell c
9.0989
Å
α angle
31.48
°
β angle
31.48
°
γ angle
31.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Fe7Os2
Pu
3.00 · 25.0%
Fe
7.00 · 58.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
0.0305
eV/atom
Corrected total energy
-124.3285
eV
Raw total energy
-124.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7005
Total magnetisation
7.9097
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Pu2Fe3Os Fe PuOs2

Computed at

2025-05-16 04:39:16

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: agm024805227).

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 agm024805227
data_agm024805227
_cell_length_a     9.09895
_cell_length_b     9.09895
_cell_length_c     9.09895
_cell_angle_alpha  31.47869
_cell_angle_beta   31.47869
_cell_angle_gamma  31.47869
_cell_volume       182.35463
_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 0.14206 0.14206 0.14206 1.00000
  Pu3 Pu 0.85794 0.85794 0.85794 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08745 0.58219 0.58219 1.00000
  Fe3 Fe 0.58219 0.58219 0.08745 1.00000
  Fe4 Fe 0.58219 0.08745 0.58219 1.00000
  Fe5 Fe 0.91255 0.41781 0.41781 1.00000
  Fe6 Fe 0.41781 0.91255 0.41781 1.00000
  Fe7 Fe 0.41781 0.41781 0.91255 1.00000
  Os1 Os 0.33102 0.33102 0.33102 1.00000
  Os2 Os 0.66898 0.66898 0.66898 1.00000
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