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Np5(UIn)2

Alexandria ALEX

Alex-ID: agm008794499 · Space group: P-1 (#2)

Basic Information

Formula
Np5(UIn)2
Alex-ID
agm008794499
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.42
ų
Cell a
3.1200
Å
Cell b
7.7355
Å
Cell c
8.4822
Å
α angle
74.56
°
β angle
93.54
°
γ angle
75.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(UIn)2
Np
5.00 · 55.6%
U
2.00 · 22.2%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
0.1802
eV/atom
Corrected total energy
-91.1979
eV
Raw total energy
-91.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
18.8576
Total magnetisation
0.1909
μB

Additional Information

Prototype ID

A2B2C5_248_spg12

Decomposition

Np U In

Computed at

2024-03-06 13:41:28.173067

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: agm008794499).

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 agm008794499
data_agm008794499
_cell_length_a     3.11998
_cell_length_b     7.73549
_cell_length_c     8.48220
_cell_angle_alpha  74.56162
_cell_angle_beta   93.54110
_cell_angle_gamma  75.69318
_cell_volume       189.41686
_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 0.57728 0.29972 0.79837 1.00000
  Np2 Np 0.42272 0.70028 0.20163 1.00000
  Np3 Np 0.74645 0.65809 0.48671 1.00000
  Np4 Np 0.25355 0.34191 0.51329 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.17403 0.01706 0.63363 1.00000
  U2 U 0.82597 0.98294 0.36637 1.00000
  In1 In 0.90420 0.66444 0.86174 1.00000
  In2 In 0.09580 0.33556 0.13826 1.00000
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