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NpU2Ru3

Alexandria ALEX

Alex-ID: agm040279986 · Space group: C2/m (#12)

Basic Information

Formula
NpU2Ru3
Alex-ID
agm040279986
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.84
ų
Cell a
4.5723
Å
Cell b
6.4757
Å
Cell c
7.9672
Å
α angle
114.43
°
β angle
106.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU2Ru3
Np
2.00 · 16.7%
U
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.2092
eV/atom
Corrected total energy
-129.1993
eV
Raw total energy
-129.1992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.3339
Total magnetisation
-4.9182
μB

Additional Information

Prototype ID

AB2C3_1316_spg15

Decomposition

U4Ru3 URu2 Np

Computed at

2025-04-15 09:19:42

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: agm040279986).

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 agm040279986
data_agm040279986
_cell_length_a     4.57235
_cell_length_b     6.47571
_cell_length_c     7.96722
_cell_angle_alpha  114.43083
_cell_angle_beta   106.67514
_cell_angle_gamma  89.99508
_cell_volume       203.83762
_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 0.91954 0.29867 0.83905 1.00000
  Np2 Np 0.08046 0.70133 0.16095 1.00000
  U1 U 0.24751 0.62679 0.49510 1.00000
  U2 U 0.75249 0.37321 0.50490 1.00000
  U3 U 0.58290 0.95057 0.16579 1.00000
  U4 U 0.41710 0.04943 0.83421 1.00000
  Ru1 Ru 0.74887 0.87117 0.49764 1.00000
  Ru2 Ru 0.25113 0.12883 0.50236 1.00000
  Ru3 Ru 0.08518 0.20716 0.17029 1.00000
  Ru4 Ru 0.41840 0.54655 0.83650 1.00000
  Ru5 Ru 0.58160 0.45345 0.16350 1.00000
  Ru6 Ru 0.91482 0.79284 0.82971 1.00000
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