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HEAS Data Platform · Materials Science Database

Np4U5

Alexandria ALEX

Alex-ID: agm009255487 · Space group: P-1 (#2)

Basic Information

Formula
Np4U5
Alex-ID
agm009255487
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.92
ų
Cell a
5.0009
Å
Cell b
5.9537
Å
Cell c
5.9703
Å
α angle
101.36
°
β angle
97.16
°
γ angle
97.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4U5
Np
4.00 · 44.4%
U
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2333
eV/atom
Formation energy
0.2333
eV/atom
Corrected total energy
-106.1040
eV
Raw total energy
-106.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_5_spg2

Decomposition

U Np

Computed at

2024-03-19 05:54:34

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: agm009255487).

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 agm009255487
data_agm009255487
_cell_length_a     5.00091
_cell_length_b     5.95371
_cell_length_c     5.97031
_cell_angle_alpha  101.36402
_cell_angle_beta   97.15664
_cell_angle_gamma  97.06276
_cell_volume       170.91766
_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 0.44699 0.89765 0.22600 1.00000
  Np2 Np 0.55301 0.10235 0.77400 1.00000
  Np3 Np 0.33600 0.67633 0.67207 1.00000
  Np4 Np 0.66400 0.32367 0.32793 1.00000
  U1 U 0.23143 0.44986 0.11841 1.00000
  U2 U 0.76857 0.55014 0.88159 1.00000
  U3 U 0.11244 0.22895 0.56004 1.00000
  U4 U 0.88756 0.77105 0.43996 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
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