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Np5Fe3Ru

Alexandria ALEX

Alex-ID: agm072639643 · Space group: P6/mmm (#191)

Basic Information

Formula
Np5Fe3Ru
Alex-ID
agm072639643
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
149.60
ų
Cell a
4.9256
Å
Cell b
4.9256
Å
Cell c
7.1200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5Fe3Ru
Np
5.00 · 55.6%
Fe
3.00 · 33.3%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
0.1678
eV/atom
Corrected total energy
-97.8573
eV
Raw total energy
-97.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4438
Total magnetisation
0.2982
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

NpFe Np2Ru

Computed at

2024-09-24 06:26:59.863634

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: agm072639643).

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 agm072639643
data_agm072639643
_cell_length_a     4.92559
_cell_length_b     4.92559
_cell_length_c     7.12003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.59885
_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 0.50000 1.00000
  Np2 Np 0.66667 0.33333 0.83138 1.00000
  Np3 Np 0.33333 0.66667 0.16862 1.00000
  Np4 Np 0.33333 0.66667 0.83138 1.00000
  Np5 Np 0.66667 0.33333 0.16862 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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