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Np8Fe6Rh

Alexandria ALEX

Alex-ID: agm071994755 · Space group: P1 (#1)

Basic Information

Formula
Np8Fe6Rh
Alex-ID
agm071994755
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.66
ų
Cell a
7.6005
Å
Cell b
5.7982
Å
Cell c
5.6290
Å
α angle
92.48
°
β angle
91.90
°
γ angle
88.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8Fe6Rh
Np
8.00 · 53.3%
Fe
6.00 · 40.0%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.1275
eV/atom
Corrected total energy
-159.7415
eV
Raw total energy
-159.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
29.4658
Total magnetisation
0.3270
μB

Additional Information

Prototype ID

AB6C8_148_spg1

Decomposition

NpFe Np NpRh

Computed at

2024-10-06 15:03:05.648944

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: agm071994755).

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 agm071994755
data_agm071994755
_cell_length_a     7.60053
_cell_length_b     5.79821
_cell_length_c     5.62904
_cell_angle_alpha  92.48025
_cell_angle_beta   91.89859
_cell_angle_gamma  88.88178
_cell_volume       247.66019
_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 0.87726 0.01258 0.38093 1.00000
  Np2 Np 0.25218 0.36241 0.59614 1.00000
  Np3 Np 0.58551 0.89647 0.78501 1.00000
  Np4 Np 0.21726 0.05743 0.05515 1.00000
  Np5 Np 0.79488 0.44999 0.48090 1.00000
  Np6 Np 0.53220 0.60731 0.26112 1.00000
  Np7 Np 0.65014 0.38970 0.89404 1.00000
  Np8 Np 0.27616 0.93324 0.64099 1.00000
  Fe1 Fe 0.15458 0.66593 0.34238 1.00000
  Fe2 Fe 0.88409 0.75563 0.09863 1.00000
  Fe3 Fe 0.92142 0.07181 0.77425 1.00000
  Fe4 Fe 0.97591 0.64010 0.72310 1.00000
  Fe5 Fe 0.29030 0.56789 0.94601 1.00000
  Fe6 Fe 0.03836 0.35100 0.08769 1.00000
  Rh1 Rh 0.52390 0.10267 0.28619 1.00000
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