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Np5(UPb)2

Alexandria ALEX

Alex-ID: agm009015384 · Space group: C2/m (#12)

Basic Information

Formula
Np5(UPb)2
Alex-ID
agm009015384
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.86
ų
Cell a
3.6295
Å
Cell b
6.0282
Å
Cell c
10.0586
Å
α angle
78.38
°
β angle
79.61
°
γ angle
72.47
°

Composition

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

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
0.1986
eV/atom
Corrected total energy
-92.9092
eV
Raw total energy
-92.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
24.0109
Total magnetisation
8.8287
μB

Additional Information

Prototype ID

A2B2C5_1142_spg12

Decomposition

Np U Pb

Computed at

2024-03-18 00:33:47.967490

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: agm009015384).

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 agm009015384
data_agm009015384
_cell_length_a     3.62946
_cell_length_b     6.02819
_cell_length_c     10.05857
_cell_angle_alpha  78.38426
_cell_angle_beta   79.60914
_cell_angle_gamma  72.47323
_cell_volume       203.86216
_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 0.31346 0.78601 0.58683 1.00000
  Np2 Np 0.68654 0.21399 0.41317 1.00000
  Np3 Np 0.31541 0.43399 0.93518 1.00000
  Np4 Np 0.68459 0.56601 0.06482 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.29260 0.17015 0.24498 1.00000
  U2 U 0.70740 0.82985 0.75502 1.00000
  Pb1 Pb 0.99250 0.69467 0.32042 1.00000
  Pb2 Pb 0.00750 0.30533 0.67958 1.00000
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