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Np2Fe3Ni2

Alexandria ALEX

Alex-ID: agm009457967 · Space group: Cmmm (#65)

Basic Information

Formula
Np2Fe3Ni2
Alex-ID
agm009457967
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.22
ų
Cell a
9.2252
Å
Cell b
9.2252
Å
Cell c
2.9337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Fe3Ni2
Np
2.00 · 28.6%
Fe
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
0.1587
eV/atom
Corrected total energy
-61.7267
eV
Raw total energy
-61.7267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.0177
Total magnetisation
0.4801
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

Fe NpNi

Computed at

2024-06-24 11:55:15.869644

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: agm009457967).

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 agm009457967
data_agm009457967
_cell_length_a     9.22524
_cell_length_b     9.22524
_cell_length_c     2.93370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.32649
_cell_volume       104.22498
_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
  Np1 Np 0.35718 0.64282 0.00000 1.00000
  Np2 Np 0.64282 0.35718 0.00000 1.00000
  Fe1 Fe 0.93563 0.06437 0.50000 1.00000
  Fe2 Fe 0.06437 0.93563 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.78936 0.21064 0.50000 1.00000
  Ni2 Ni 0.21064 0.78936 0.50000 1.00000
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