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Pu6FeBi2

Alexandria ALEX

Alex-ID: agm098000134 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu6FeBi2
Alex-ID
agm098000134
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
235.14
ų
Cell a
4.9076
Å
Cell b
4.9076
Å
Cell c
9.7628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6FeBi2
Pu
6.00 · 66.7%
Fe
1.00 · 11.1%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.1263
eV/atom
Corrected total energy
-103.3526
eV
Raw total energy
-103.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.2317
Total magnetisation
-13.5305
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

Pu4Bi3 PuFe2 Pu

Computed at

2025-04-06 21:17:21

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: agm098000134).

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 agm098000134
data_agm098000134
_cell_length_a     4.90764
_cell_length_b     4.90764
_cell_length_c     9.76278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.13578
_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 0.77461 1.00000
  Pu2 Pu 0.00000 0.00000 0.22539 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Pu5 Pu 0.50000 0.00000 0.50000 1.00000
  Pu6 Pu 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.75274 1.00000
  Bi2 Bi 0.50000 0.50000 0.24726 1.00000
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