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Np2U4Ru3

Alexandria ALEX

Alex-ID: agm005673352 · Space group: C2/c (#15)

Basic Information

Formula
Np2U4Ru3
Alex-ID
agm005673352
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.16
ų
Cell a
7.9688
Å
Cell b
7.9688
Å
Cell c
5.4341
Å
α angle
92.16
°
β angle
92.16
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2U4Ru3
Np
4.00 · 22.2%
U
8.00 · 44.4%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1550
eV/atom
Corrected total energy
-200.5135
eV
Raw total energy
-200.5135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
38.4174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_434_spg15

Decomposition

U4Ru3 Np

Computed at

2023-07-03 16:57:16.422513

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: agm005673352).

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 agm005673352
data_agm005673352
_cell_length_a     7.96883
_cell_length_b     7.96883
_cell_length_c     5.43407
_cell_angle_alpha  92.16167
_cell_angle_beta   92.16167
_cell_angle_gamma  74.50852
_cell_volume       332.16494
_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 0.60965 0.86613 0.57656 1.00000
  Np2 Np 0.13387 0.39035 0.92344 1.00000
  Np3 Np 0.39035 0.13387 0.42344 1.00000
  Np4 Np 0.86613 0.60965 0.07656 1.00000
  U1 U 0.82754 0.06188 0.52435 1.00000
  U2 U 0.93812 0.17246 0.97565 1.00000
  U3 U 0.17246 0.93812 0.47565 1.00000
  U4 U 0.06188 0.82754 0.02435 1.00000
  U5 U 0.52506 0.72376 0.17415 1.00000
  U6 U 0.27624 0.47494 0.32585 1.00000
  U7 U 0.47494 0.27624 0.82585 1.00000
  U8 U 0.72376 0.52506 0.67415 1.00000
  Ru1 Ru 0.68625 0.99779 0.05563 1.00000
  Ru2 Ru 0.00221 0.31375 0.44437 1.00000
  Ru3 Ru 0.31375 0.00221 0.94437 1.00000
  Ru4 Ru 0.99779 0.68625 0.55563 1.00000
  Ru5 Ru 0.64306 0.35694 0.25000 1.00000
  Ru6 Ru 0.35694 0.64306 0.75000 1.00000
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