Navigation

HEAS Data Platform · Materials Science Database

Pu2Fe3Os

Alexandria ALEX

Alex-ID: agm005848060 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Fe3Os
Alex-ID
agm005848060
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.77
ų
Cell a
5.0053
Å
Cell b
5.0053
Å
Cell c
5.2731
Å
α angle
90.11
°
β angle
118.13
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Fe3Os
Pu
2.00 · 33.3%
Fe
3.00 · 50.0%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0851
eV/atom
Corrected total energy
-65.7924
eV
Raw total energy
-65.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
17.4753
Total magnetisation
4.0480
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pu2Fe3Os

Computed at

2023-08-17 18:23:18.501486

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: agm005848060).

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 agm005848060
data_agm005848060
_cell_length_a     5.00531
_cell_length_b     5.00531
_cell_length_c     5.27308
_cell_angle_alpha  90.10689
_cell_angle_beta   118.12970
_cell_angle_gamma  120.08891
_cell_volume       95.76511
_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 0.75203 0.37612 0.12814 1.00000
  Pu2 Pu 0.24797 0.62388 0.87186 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
Get direct link