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Np2U2Pb5

Alexandria ALEX

Alex-ID: agm009587665 · Space group: C2/m (#12)

Basic Information

Formula
Np2U2Pb5
Alex-ID
agm009587665
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.13
ų
Cell a
3.7160
Å
Cell b
8.3761
Å
Cell c
7.8491
Å
α angle
82.19
°
β angle
103.59
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2U2Pb5
Np
2.00 · 22.2%
U
2.00 · 22.2%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
0.1170
eV/atom
Corrected total energy
-65.9462
eV
Raw total energy
-65.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
13.7952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1204_spg12

Decomposition

Np U Pb

Computed at

2024-03-18 04:53:11.259682

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: agm009587665).

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 agm009587665
data_agm009587665
_cell_length_a     3.71601
_cell_length_b     8.37608
_cell_length_c     7.84912
_cell_angle_alpha  82.18537
_cell_angle_beta   103.58777
_cell_angle_gamma  89.94420
_cell_volume       235.12792
_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 0.50157 0.64186 0.00334 1.00000
  Np2 Np 0.49843 0.35814 0.99666 1.00000
  U1 U 0.10530 0.32031 0.21163 1.00000
  U2 U 0.89470 0.67969 0.78837 1.00000
  Pb1 Pb 0.33381 0.01735 0.66718 1.00000
  Pb2 Pb 0.66619 0.98265 0.33282 1.00000
  Pb3 Pb 0.79901 0.34899 0.59835 1.00000
  Pb4 Pb 0.20099 0.65101 0.40165 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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