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Pu3NpFe8

Alexandria ALEX

Alex-ID: agm005995013 · Space group: R3m (#160)

Basic Information

Formula
Pu3NpFe8
Alex-ID
agm005995013
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
180.85
ų
Cell a
4.9436
Å
Cell b
4.9436
Å
Cell c
9.0092
Å
α angle
74.08
°
β angle
74.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3NpFe8
Pu
3.00 · 25.0%
Np
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.0446
eV/atom
Corrected total energy
-124.1734
eV
Raw total energy
-124.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9203
Total magnetisation
4.2030
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

NpFe Fe PuFe2

Computed at

2023-09-08 03:11:34.032986

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: agm005995013).

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 agm005995013
data_agm005995013
_cell_length_a     4.94359
_cell_length_b     4.94358
_cell_length_c     9.00915
_cell_angle_alpha  74.07568
_cell_angle_beta   74.07573
_cell_angle_gamma  59.99993
_cell_volume       180.85482
_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 0.37581 0.37581 0.87257 1.00000
  Pu2 Pu 0.99792 0.99792 0.00624 1.00000
  Pu3 Pu 0.50158 0.50158 0.49527 1.00000
  Np1 Np 0.87551 0.87551 0.37348 1.00000
  Fe1 Fe 0.93777 0.43687 0.18848 1.00000
  Fe2 Fe 0.43733 0.93771 0.68724 1.00000
  Fe3 Fe 0.43687 0.43687 0.18848 1.00000
  Fe4 Fe 0.93771 0.93771 0.68725 1.00000
  Fe5 Fe 0.18752 0.18752 0.43744 1.00000
  Fe6 Fe 0.68739 0.68739 0.93783 1.00000
  Fe7 Fe 0.43688 0.93777 0.18848 1.00000
  Fe8 Fe 0.93771 0.43733 0.68724 1.00000
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