Navigation

HEAS Data Platform · Materials Science Database

Np3(UPb)2

Alexandria ALEX

Alex-ID: agm010054882 · Space group: C2/m (#12)

Basic Information

Formula
Np3(UPb)2
Alex-ID
agm010054882
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.80
ų
Cell a
6.1624
Å
Cell b
6.1624
Å
Cell c
8.2204
Å
α angle
63.40
°
β angle
63.40
°
γ angle
33.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(UPb)2
Np
3.00 · 42.9%
U
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2666
eV/atom
Formation energy
0.2666
eV/atom
Corrected total energy
-66.9491
eV
Raw total energy
-66.9491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0226
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Np U Pb

Computed at

2024-03-31 14:25:17

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: agm010054882).

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 agm010054882
data_agm010054882
_cell_length_a     6.16235
_cell_length_b     6.16235
_cell_length_c     8.22042
_cell_angle_alpha  63.40184
_cell_angle_beta   63.40184
_cell_angle_gamma  33.88479
_cell_volume       153.80064
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.36199 0.36199 0.23747 1.00000
  Np3 Np 0.63801 0.63801 0.76253 1.00000
  U1 U 0.87005 0.87005 0.45049 1.00000
  U2 U 0.12995 0.12995 0.54951 1.00000
  Pb1 Pb 0.64500 0.64500 0.19156 1.00000
  Pb2 Pb 0.35500 0.35500 0.80844 1.00000
Get direct link