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Np5U4

Alexandria ALEX

Alex-ID: agm008765083 · Space group: C2/m (#12)

Basic Information

Formula
Np5U4
Alex-ID
agm008765083
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.97
ų
Cell a
8.0134
Å
Cell b
8.0134
Å
Cell c
6.2122
Å
α angle
70.01
°
β angle
70.01
°
γ angle
26.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5U4
Np
5.00 · 55.6%
U
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
0.2545
eV/atom
Corrected total energy
-107.5657
eV
Raw total energy
-107.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A4B5_706_spg2

Decomposition

U Np

Computed at

2024-03-19 05:35:45

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: agm008765083).

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 agm008765083
data_agm008765083
_cell_length_a     8.01342
_cell_length_b     8.01342
_cell_length_c     6.21217
_cell_angle_alpha  70.00561
_cell_angle_beta   70.00561
_cell_angle_gamma  26.90163
_cell_volume       168.97019
_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 0.22621 0.22621 0.89350 1.00000
  Np2 Np 0.77379 0.77379 0.10650 1.00000
  Np3 Np 0.11251 0.11251 0.44391 1.00000
  Np4 Np 0.88749 0.88749 0.55609 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.44577 0.44577 0.77627 1.00000
  U2 U 0.55423 0.55423 0.22373 1.00000
  U3 U 0.33469 0.33469 0.33286 1.00000
  U4 U 0.66531 0.66531 0.66714 1.00000
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