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NpU5Ni3

Alexandria ALEX

Alex-ID: agm072777039 · Space group: P1 (#1)

Basic Information

Formula
NpU5Ni3
Alex-ID
agm072777039
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.90
ų
Cell a
4.6584
Å
Cell b
4.8266
Å
Cell c
7.5437
Å
α angle
98.15
°
β angle
109.93
°
γ angle
97.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU5Ni3
Np
1.00 · 11.1%
U
5.00 · 55.6%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-86.5818
eV
Raw total energy
-86.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1070_spg1

Decomposition

UNi Np U

Computed at

2024-09-24 21:38:22.850453

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: agm072777039).

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 agm072777039
data_agm072777039
_cell_length_a     4.65836
_cell_length_b     4.82662
_cell_length_c     7.54371
_cell_angle_alpha  98.15328
_cell_angle_beta   109.93165
_cell_angle_gamma  97.49925
_cell_volume       154.89927
_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 0.00222 0.91055 0.01767 1.00000
  U1 U 0.02488 0.57469 0.34846 1.00000
  U2 U 0.69750 0.97956 0.24484 1.00000
  U3 U 0.29286 0.75586 0.77317 1.00000
  U4 U 0.31894 0.40599 0.09694 1.00000
  U5 U 0.65309 0.36915 0.85320 1.00000
  Ni1 Ni 0.65271 0.67953 0.55231 1.00000
  Ni2 Ni 0.38176 0.15192 0.47413 1.00000
  Ni3 Ni 0.97603 0.17276 0.63928 1.00000
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