Navigation

HEAS Data Platform · Materials Science Database

PuFe

Alexandria ALEX

Alex-ID: agm094155878 · Space group: P6/mmm (#191)

Basic Information

Formula
PuFe
Alex-ID
agm094155878
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
115.53
ų
Cell a
5.5190
Å
Cell b
5.5190
Å
Cell c
4.3798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFe
Pu
3.00 · 50.0%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
0.0711
eV/atom
Corrected total energy
-67.9571
eV
Raw total energy
-67.9571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
14.9889
Total magnetisation
12.0302
μB

Additional Information

Prototype ID

AB_105_spg191

Decomposition

PuFe2 Pu

Computed at

2025-04-04 09:33:49

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: agm094155878).

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 agm094155878
data_agm094155878
_cell_length_a     5.51902
_cell_length_b     5.51902
_cell_length_c     4.37975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       115.53268
_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 0.33333 0.66667 0.50000 1.00000
  Pu2 Pu 0.66667 0.33333 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
Get direct link