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Np4U3Pb4

Alexandria ALEX

Alex-ID: agm009864751 · Space group: P-1 (#2)

Basic Information

Formula
Np4U3Pb4
Alex-ID
agm009864751
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.59
ų
Cell a
3.8357
Å
Cell b
5.6627
Å
Cell c
13.0638
Å
α angle
76.26
°
β angle
78.56
°
γ angle
77.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4U3Pb4
Np
4.00 · 36.4%
U
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
0.1637
eV/atom
Corrected total energy
-98.6597
eV
Raw total energy
-98.6597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
25.0545
Total magnetisation
11.8184
μB

Additional Information

Prototype ID

A3B4C4_28_spg1

Decomposition

Np U Pb

Computed at

2024-03-31 17:53:01

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: agm009864751).

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 agm009864751
data_agm009864751
_cell_length_a     3.83575
_cell_length_b     5.66268
_cell_length_c     13.06379
_cell_angle_alpha  76.26092
_cell_angle_beta   78.55849
_cell_angle_gamma  77.20836
_cell_volume       265.59175
_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 0.16551 0.79948 0.17047 1.00000
  Np2 Np 0.12820 0.12414 0.55092 1.00000
  Np3 Np 0.96253 0.87600 0.44908 1.00000
  Np4 Np 0.92561 0.20038 0.82955 1.00000
  U1 U 0.33812 0.03927 0.28105 1.00000
  U2 U 0.75269 0.96078 0.71895 1.00000
  U3 U 0.54557 0.99986 0.00002 1.00000
  Pb1 Pb 0.82002 0.38001 0.10213 1.00000
  Pb2 Pb 0.27108 0.61985 0.89782 1.00000
  Pb3 Pb 0.44055 0.53781 0.63579 1.00000
  Pb4 Pb 0.65026 0.46227 0.36422 1.00000
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