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PuFeGe2Os

Alexandria ALEX

Alex-ID: agm005017304 · Space group: I-4m2 (#119)

Basic Information

Formula
PuFeGe2Os
Alex-ID
agm005017304
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
86.98
ų
Cell a
4.0442
Å
Cell b
4.0442
Å
Cell c
6.0381
Å
α angle
109.57
°
β angle
109.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFeGe2Os
Pu
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-44.4128
eV
Raw total energy
-44.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2367
Total magnetisation
7.1326
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pu3Fe2Ge7 Pu4Ge6Os7 Pu3(Fe2Ge)4 Pu(Fe2Ge3)2

Computed at

2022-07-04 05:46:18.221233

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: agm005017304).

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 agm005017304
data_agm005017304
_cell_length_a     4.04418
_cell_length_b     4.04418
_cell_length_c     6.03813
_cell_angle_alpha  109.56563
_cell_angle_beta   109.56563
_cell_angle_gamma  90.00000
_cell_volume       86.97826
_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
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62157 0.62157 0.24314 1.00000
  Ge2 Ge 0.37843 0.37843 0.75686 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
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