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Np7U5

Alexandria ALEX

Alex-ID: agm010134858 · Space group: P1 (#1)

Basic Information

Formula
Np7U5
Alex-ID
agm010134858
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.55
ų
Cell a
3.4540
Å
Cell b
7.1599
Å
Cell c
10.1427
Å
α angle
102.67
°
β angle
100.23
°
γ angle
98.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np7U5
Np
7.00 · 58.3%
U
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
0.1315
eV/atom
Corrected total energy
-145.4482
eV
Raw total energy
-145.4482
eV

Electronic Structure

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

Additional Information

Prototype ID

A5B7_179_spg8

Decomposition

U Np

Computed at

2024-03-09 04:24:35.157760

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: agm010134858).

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 agm010134858
data_agm010134858
_cell_length_a     3.45396
_cell_length_b     7.15992
_cell_length_c     10.14268
_cell_angle_alpha  102.67049
_cell_angle_beta   100.22764
_cell_angle_gamma  98.12849
_cell_volume       236.54569
_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 0.88670 0.01012 0.00252 1.00000
  Np2 Np 0.70904 0.17233 0.23136 1.00000
  Np3 Np 0.28399 0.29312 0.51875 1.00000
  Np4 Np 0.69380 0.50220 0.74689 1.00000
  Np5 Np 0.91850 0.84240 0.26514 1.00000
  Np6 Np 0.71244 0.05465 0.53673 1.00000
  Np7 Np 0.77450 0.70672 0.45663 1.00000
  U1 U 0.35551 0.74561 0.04306 1.00000
  U2 U 0.08182 0.09691 0.78712 1.00000
  U3 U 0.56676 0.39872 0.96389 1.00000
  U4 U 0.27955 0.44247 0.24788 1.00000
  U5 U 0.23738 0.73474 0.70004 1.00000
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