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NpFe6

Alexandria ALEX

Alex-ID: agm005406511 · Space group: Im-3m (#229)

Basic Information

Formula
NpFe6
Alex-ID
agm005406511
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
107.99
ų
Cell a
5.1960
Å
Cell b
5.1960
Å
Cell c
5.1960
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFe6
Np
1.00 · 14.3%
Fe
6.00 · 85.7%

Energy & Stability

Energy above hull
0.8209
eV/atom
Formation energy
0.8094
eV/atom
Corrected total energy
-58.0512
eV
Raw total energy
-58.0512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8731
Total magnetisation
3.3695
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

NpFe Fe

Computed at

2022-12-15 16:18:34.055609

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: agm005406511).

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 agm005406511
data_agm005406511
_cell_length_a     5.19596
_cell_length_b     5.19596
_cell_length_c     5.19596
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       107.98770
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.50000 0.75000 0.25000 1.00000
  Fe3 Fe 0.25000 0.50000 0.75000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Fe5 Fe 0.50000 0.25000 0.75000 1.00000
  Fe6 Fe 0.75000 0.50000 0.25000 1.00000
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