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Nd3(PuFe2)2

Alexandria ALEX

Alex-ID: agm005669376 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(PuFe2)2
Alex-ID
agm005669376
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.95
ų
Cell a
4.0580
Å
Cell b
5.9600
Å
Cell c
8.6304
Å
α angle
103.68
°
β angle
90.00
°
γ angle
109.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(PuFe2)2
Nd
3.00 · 33.3%
Pu
2.00 · 22.2%
Fe
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.0446
eV/atom
Corrected total energy
-77.2335
eV
Raw total energy
-77.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.6204
Total magnetisation
5.9646
μB

Additional Information

Prototype ID

A2B3C4_623_spg12

Decomposition

Nd NdPuFe2

Computed at

2023-06-27 00:42:41.485384

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: agm005669376).

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 agm005669376
data_agm005669376
_cell_length_a     4.05802
_cell_length_b     5.96004
_cell_length_c     8.63037
_cell_angle_alpha  103.68237
_cell_angle_beta   90.00102
_cell_angle_gamma  109.90436
_cell_volume       189.95210
_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
  Nd1 Nd 0.37560 0.75121 0.61914 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.62440 0.24879 0.38086 1.00000
  Pu1 Pu 0.32765 0.65531 0.21814 1.00000
  Pu2 Pu 0.67235 0.34469 0.78186 1.00000
  Fe1 Fe 0.73517 0.47034 0.08976 1.00000
  Fe2 Fe 0.08487 0.16973 0.63727 1.00000
  Fe3 Fe 0.91513 0.83027 0.36273 1.00000
  Fe4 Fe 0.26483 0.52966 0.91024 1.00000
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