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Pu2FeSi2Os

Alexandria ALEX

Alex-ID: agm044751326 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Pu2FeSi2Os
Alex-ID
agm044751326
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
205.76
ų
Cell a
4.2772
Å
Cell b
6.6106
Å
Cell c
7.2773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2FeSi2Os
Pu
4.00 · 33.3%
Fe
2.00 · 16.7%
Si
4.00 · 33.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4675
eV/atom
Corrected total energy
-124.0147
eV
Raw total energy
-124.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
22.0654
Total magnetisation
16.7776
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

Pu2FeSi2Os

Computed at

2025-02-03 04:34:16

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: agm044751326).

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 agm044751326
data_agm044751326
_cell_length_a     4.27716
_cell_length_b     6.61055
_cell_length_c     7.27730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.76147
_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 0.91557 0.48587 1.00000
  Pu2 Pu 0.00000 0.08443 0.98587 1.00000
  Pu3 Pu 0.50000 0.57983 0.51914 1.00000
  Pu4 Pu 0.50000 0.42017 0.01914 1.00000
  Fe1 Fe 0.00000 0.67866 0.13338 1.00000
  Fe2 Fe 0.00000 0.32134 0.63338 1.00000
  Si1 Si 0.00000 0.63218 0.80742 1.00000
  Si2 Si 0.00000 0.36782 0.30742 1.00000
  Si3 Si 0.50000 0.85584 0.19544 1.00000
  Si4 Si 0.50000 0.14416 0.69544 1.00000
  Os1 Os 0.50000 0.81888 0.85913 1.00000
  Os2 Os 0.50000 0.18112 0.35913 1.00000
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