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Np5U3

Alexandria ALEX

Alex-ID: agm009367335 · Space group: Immm (#71)

Basic Information

Formula
Np5U3
Alex-ID
agm009367335
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.52
ų
Cell a
8.1624
Å
Cell b
8.1624
Å
Cell c
8.1624
Å
α angle
153.54
°
β angle
141.74
°
γ angle
47.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5U3
Np
5.00 · 62.5%
U
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
0.2529
eV/atom
Corrected total energy
-96.5454
eV
Raw total energy
-96.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

U Np

Computed at

2024-03-08 17:33:00.701276

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: agm009367335).

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 agm009367335
data_agm009367335
_cell_length_a     8.16237
_cell_length_b     8.16237
_cell_length_c     8.16237
_cell_angle_alpha  153.54424
_cell_angle_beta   141.74019
_cell_angle_gamma  47.11809
_cell_volume       149.52208
_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 0.25609 0.75609 0.50000 1.00000
  Np2 Np 0.74391 0.24391 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Np4 Np 0.37011 0.37011 0.00000 1.00000
  Np5 Np 0.62989 0.62989 0.00000 1.00000
  U1 U 0.87673 0.87673 0.00000 1.00000
  U2 U 0.12327 0.12327 0.00000 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
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