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PuFe2

Alexandria ALEX

Alex-ID: agm002336664 · Space group: P-62m (#189)

Basic Information

Formula
PuFe2
Alex-ID
agm002336664
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
145.42
ų
Cell a
4.0255
Å
Cell b
6.4585
Å
Cell c
6.4585
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFe2
Fe
6.00 · 66.7%
Pu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
0.0968
eV/atom
Corrected total energy
-92.9005
eV
Raw total energy
-92.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6054
Total magnetisation
3.2824
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

PuFe2

Computed at

2019-02-08 07:31:36

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: agm002336664).

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 agm002336664
data_agm002336664
_cell_length_a     4.02554
_cell_length_b     6.45848
_cell_length_c     6.45848
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.41683
_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
  Fe1 Fe 0.00000 0.66667 0.33333 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.33333 0.66667 1.00000
  Fe4 Fe 0.00000 0.00000 0.22273 1.00000
  Fe5 Fe 0.00000 0.77727 0.77727 1.00000
  Fe6 Fe 0.00000 0.22273 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.57295 1.00000
  Pu2 Pu 0.50000 0.57295 0.00000 1.00000
  Pu3 Pu 0.50000 0.42705 0.42705 1.00000
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