Navigation

HEAS Data Platform · Materials Science Database

NpU5

Alexandria ALEX

Alex-ID: agm017207803 · Space group: P1 (#1)

Basic Information

Formula
NpU5
Alex-ID
agm017207803
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.43
ų
Cell a
5.0804
Å
Cell b
6.5094
Å
Cell c
7.8252
Å
α angle
106.41
°
β angle
101.58
°
γ angle
100.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU5
Np
2.00 · 16.7%
U
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
0.0810
eV/atom
Corrected total energy
-137.7913
eV
Raw total energy
-137.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5_749_spg2

Decomposition

U Np

Computed at

2025-04-14 16:46:06

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: agm017207803).

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 agm017207803
data_agm017207803
_cell_length_a     5.08036
_cell_length_b     6.50941
_cell_length_c     7.82518
_cell_angle_alpha  106.40889
_cell_angle_beta   101.57696
_cell_angle_gamma  100.29959
_cell_volume       235.43049
_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 0.69456 0.38438 0.88920 1.00000
  Np2 Np 0.43445 0.63185 0.22673 1.00000
  U1 U 0.43337 0.13115 0.22669 1.00000
  U2 U 0.16074 0.85542 0.56015 1.00000
  U3 U 0.69294 0.88857 0.88998 1.00000
  U4 U 0.16172 0.35668 0.56014 1.00000
  U5 U 0.91847 0.86936 0.22376 1.00000
  U6 U 0.19953 0.64339 0.89910 1.00000
  U7 U 0.66258 0.61234 0.55397 1.00000
  U8 U 0.20440 0.14729 0.89280 1.00000
  U9 U 0.66908 0.11695 0.56539 1.00000
  U10 U 0.92765 0.37344 0.21887 1.00000
Get direct link