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PuFe2P

Alexandria ALEX

Alex-ID: agm005777475 · Space group: P4/nmm (#129)

Basic Information

Formula
PuFe2P
Alex-ID
agm005777475
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
119.77
ų
Cell a
3.6865
Å
Cell b
3.6865
Å
Cell c
8.8129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFe2P
Pu
2.00 · 25.0%
Fe
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.4739
eV/atom
Corrected total energy
-77.1253
eV
Raw total energy
-77.1253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.4994
Total magnetisation
5.1196
μB

Additional Information

Prototype ID

ABC2_1059_spg11

Decomposition

Pu4P3 Pu(FeP)2 Fe

Computed at

2023-07-13 07:50:10.851970

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: agm005777475).

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 agm005777475
data_agm005777475
_cell_length_a     3.68655
_cell_length_b     3.68655
_cell_length_c     8.81287
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.77235
_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 0.50000 0.00000 0.22073 1.00000
  Pu2 Pu 0.00000 0.50000 0.77927 1.00000
  Fe1 Fe 0.50000 0.00000 0.92884 1.00000
  Fe2 Fe 0.00000 0.50000 0.07116 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  P1 P 0.50000 1.00000 0.64230 1.00000
  P2 P 0.00000 0.50000 0.35770 1.00000
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