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Np4U2Ru3

Alexandria ALEX

Alex-ID: agm005659729 · Space group: C2/m (#12)

Basic Information

Formula
Np4U2Ru3
Alex-ID
agm005659729
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.08
ų
Cell a
3.5039
Å
Cell b
6.1489
Å
Cell c
8.0598
Å
α angle
97.23
°
β angle
102.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4U2Ru3
Np
4.00 · 44.4%
U
2.00 · 22.2%
Ru
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
0.0583
eV/atom
Corrected total energy
-101.6423
eV
Raw total energy
-101.6423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.6421
Total magnetisation
2.2446
μB

Additional Information

Prototype ID

A2B3C4_696_spg12

Decomposition

U4Ru3 URu2 Np

Computed at

2023-06-28 05:15:49.152074

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: agm005659729).

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 agm005659729
data_agm005659729
_cell_length_a     3.50390
_cell_length_b     6.14893
_cell_length_c     8.05976
_cell_angle_alpha  97.22549
_cell_angle_beta   102.55460
_cell_angle_gamma  89.99999
_cell_volume       168.08446
_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 0.57126 0.74572 0.14253 1.00000
  Np2 Np 0.27553 0.29894 0.55107 1.00000
  Np3 Np 0.42874 0.25428 0.85747 1.00000
  Np4 Np 0.72447 0.70106 0.44893 1.00000
  U1 U 0.66720 0.15133 0.33440 1.00000
  U2 U 0.33280 0.84867 0.66560 1.00000
  Ru1 Ru 0.08882 0.43391 0.17764 1.00000
  Ru2 Ru 0.91118 0.56609 0.82236 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
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