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Np5(UIn)2

Alexandria ALEX

Alex-ID: agm009671539 · Space group: C2/m (#12)

Basic Information

Formula
Np5(UIn)2
Alex-ID
agm009671539
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.72
ų
Cell a
7.0350
Å
Cell b
7.0350
Å
Cell c
7.7913
Å
α angle
79.43
°
β angle
79.43
°
γ angle
32.56
°

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
0.2528
eV/atom
Formation energy
0.2528
eV/atom
Corrected total energy
-90.5441
eV
Raw total energy
-90.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.9553
Total magnetisation
4.1800
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

Np U In

Computed at

2024-03-26 21:58:14

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: agm009671539).

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 agm009671539
data_agm009671539
_cell_length_a     7.03496
_cell_length_b     7.03496
_cell_length_c     7.79131
_cell_angle_alpha  79.43373
_cell_angle_beta   79.43373
_cell_angle_gamma  32.56361
_cell_volume       203.71990
_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 0.61659 0.61659 0.97434 1.00000
  Np2 Np 0.38341 0.38341 0.02566 1.00000
  Np3 Np 0.78455 0.78455 0.35173 1.00000
  Np4 Np 0.21545 0.21545 0.64827 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.59759 0.59759 0.66403 1.00000
  U2 U 0.40241 0.40241 0.33597 1.00000
  In1 In 0.89791 0.89791 0.67925 1.00000
  In2 In 0.10209 0.10209 0.32075 1.00000
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