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Nd2Np3Fe2

Alexandria ALEX

Alex-ID: agm009554172 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Np3Fe2
Alex-ID
agm009554172
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.30
ų
Cell a
3.9996
Å
Cell b
7.1891
Å
Cell c
6.0230
Å
α angle
75.08
°
β angle
70.61
°
γ angle
73.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Np3Fe2
Nd
2.00 · 28.6%
Np
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
0.0886
eV/atom
Corrected total energy
-64.6724
eV
Raw total energy
-64.6724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.0419
Total magnetisation
4.0545
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

NpFe Nd Np

Computed at

2024-03-25 10:48:41.021580

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: agm009554172).

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 agm009554172
data_agm009554172
_cell_length_a     3.99962
_cell_length_b     7.18911
_cell_length_c     6.02300
_cell_angle_alpha  75.08024
_cell_angle_beta   70.60685
_cell_angle_gamma  73.88248
_cell_volume       154.30396
_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 0.13125 0.22660 0.51071 1.00000
  Nd2 Nd 0.86875 0.77340 0.48929 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.32202 0.44194 0.91392 1.00000
  Np3 Np 0.67798 0.55806 0.08608 1.00000
  Fe1 Fe 0.12107 0.83530 0.92300 1.00000
  Fe2 Fe 0.87893 0.16470 0.07700 1.00000
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