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Np2U3In2

Alexandria ALEX

Alex-ID: agm009684087 · Space group: P-1 (#2)

Basic Information

Formula
Np2U3In2
Alex-ID
agm009684087
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.56
ų
Cell a
3.3236
Å
Cell b
7.1152
Å
Cell c
7.4106
Å
α angle
67.54
°
β angle
81.96
°
γ angle
79.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2U3In2
Np
2.00 · 28.6%
U
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
0.1796
eV/atom
Corrected total energy
-64.0280
eV
Raw total energy
-64.0280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
16.2172
Total magnetisation
0.0514
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

Np U In

Computed at

2024-03-17 05:22:12.666386

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: agm009684087).

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 agm009684087
data_agm009684087
_cell_length_a     3.32358
_cell_length_b     7.11524
_cell_length_c     7.41057
_cell_angle_alpha  67.54408
_cell_angle_beta   81.96437
_cell_angle_gamma  79.03348
_cell_volume       158.56423
_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 0.20488 0.39171 0.92056 1.00000
  Np2 Np 0.79512 0.60829 0.07944 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.49053 0.84086 0.77310 1.00000
  U3 U 0.50947 0.15914 0.22690 1.00000
  In1 In 0.13786 0.71010 0.44519 1.00000
  In2 In 0.86214 0.28990 0.55481 1.00000
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